27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene

C208H120N4S4 — CID 158685558

About 27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene

27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene (PubChem CID 158685558) has the molecular formula C208H120N4S4 and a molecular weight of 2803.54 g/mol. Its IUPAC name is 27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene.

Molecular Properties

• Compound Name: 27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
• PubChem CID: 158685558
• Molecular Formula: C208H120N4S4
• Molecular Weight: 2803.54 g/mol
• Exact Mass: 2800.84
• IUPAC Name: 27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
• SMILES: c1cc(-c2ccc3c(c2)c2cccc4c5ccccc5c5cccc6sc7cccc(c7c65)n3c42)cc(-c2cc3ccccc3c3ccccc23)c1.c1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)c4cccc6c7ccccc7c7cccc8sc9cccc(c9c87)n5c64)c4ccccc34)cccc2c1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5c(c4)c4cccc6c7ccccc7c7cccc8sc9cccc(c9c87)n5c64)c4ccccc34)ccc2c1.c1ccc2cc(-c3ccc4cc(-c5ccc6c(c5)c5cccc7c8ccccc8c8cccc9sc%10cccc(c%10c98)n6c75)ccc4c3)ccc2c1
• InChI: InChI=1S/2C54H31NS.2C50H29NS/c1-2-15-34-32(13-1)14-9-22-37(34)51-41-20-7-5-18-39(41)50(40-19-6-8-21-42(40)51)33-29-30-46-45(31-33)44-25-10-24-43-36-17-4-3-16-35(36)38-23-11-27-48-52(38)53-47(55(46)54(43)44)26-12-28-49(53)56-48;1-2-13-33-30-34(27-26-32(33)12-1)50-39-16-5-7-18-41(39)51(42-19-8-6-17-40(42)50)35-28-29-46-45(31-35)44-22-9-21-43-37-15-4-3-14-36(37)38-20-10-24-48-52(38)53-47(55(46)54(43)44)23-11-25-49(53)56-48;1-2-14-34-33(11-1)29-42(38-18-6-3-15-35(34)38)32-13-7-12-30(27-32)31-25-26-44-43(28-31)41-21-8-20-40-37-17-5-4-16-36(37)39-19-9-23-46-48(39)49-45(51(44)50(40)41)22-10-24-47(49)52-46;1-2-9-31-26-32(19-18-30(31)8-1)33-20-21-35-28-36(23-22-34(35)27-33)37-24-25-44-43(29-37)42-14-5-13-41-39-11-4-3-10-38(39)40-12-6-16-46-48(40)49-45(51(44)50(41)42)15-7-17-47(49)52-46/h2*1-31H;2*1-29H
• InChIKey: IFRMUQPRFVMZMR-UHFFFAOYSA-N
• XLogP: 60.55
• TPSA: 17.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2803.54
LogP ≤ 5	60.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene?

The IUPAC name of 27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene (CID 158685558) is 27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene.

What is the SMILES notation for 27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene?

The canonical SMILES for 27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene is c1cc(-c2ccc3c(c2)c2cccc4c5ccccc5c5cccc6sc7cccc(c7c65)n3c42)cc(-c2cc3ccccc3c3ccccc23)c1.c1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)c4cccc6c7ccccc7c7cccc8sc9cccc(c9c87)n5c64)c4ccccc34)cccc2c1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5c(c4)c4cccc6c7ccccc7c7cccc8sc9cccc(c9c87)n5c64)c4ccccc34)ccc2c1.c1ccc2cc(-c3ccc4cc(-c5ccc6c(c5)c5cccc7c8ccccc8c8cccc9sc%10cccc(c%10c98)n6c75)ccc4c3)ccc2c1.

What is the InChIKey of 27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene?

The InChIKey is IFRMUQPRFVMZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C54H31NS.2C50H29NS/c1-2-15-34-32(13-1)14-9-22-37(34)51-41-20-7-5-18-39(41)50(40-19-6-8-21-42(40)51)33-29-30-46-45(31-33)44-25-10-24-43-36-17-4-3-16-35(36)38-23-11-27-48-52(38)53-47(55(46)54(43)44)26-12-28-49(53)56-48;1-2-13-33-30-34(27-26-32(33)12-1)50-39-16-5-7-18-41(39)51(42-19-8-6-17-40(42)50)35-28-29-46-45(31-35)44-22-9-21-43-37-15-4-3-14-36(37)38-20-10-24-48-52(38)53-47(55(46)54(43)44)23-11-25-49(53)56-48;1-2-14-34-33(11-1)29-42(38-18-6-3-15-35(34)38)32-13-7-12-30(27-32)31-25-26-44-43(28-31)41-21-8-20-40-37-17-5-4-16-36(37)39-19-9-23-46-48(39)49-45(51(44)50(40)41)22-10-24-47(49)52-46;1-2-9-31-26-32(19-18-30(31)8-1)33-20-21-35-28-36(23-22-34(35)27-33)37-24-25-44-43(29-37)42-14-5-13-41-39-11-4-3-10-38(39)40-12-6-16-46-48(40)49-45(51(44)50(41)42)15-7-17-47(49)52-46/h2*1-31H;2*1-29H.

What are the key properties of 27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene?

27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene has a molecular weight of 2803.54 g/mol, XLogP of 60.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(10-naphthalen-1-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(6-naphthalen-2-ylnaphthalen-2-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene;27-(3-phenanthren-9-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene is sourced from PubChem (CID 158685558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).