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

C54H31NS — CID 139575103

About 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-(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 (PubChem CID 139575103) has the molecular formula C54H31NS and a molecular weight of 725.92 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139575103
• Molecular Formula: C54H31NS
• Molecular Weight: 725.92 g/mol
• Exact Mass: 725.22
• IUPAC Name: 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
• SMILES: c1ccc2cc(-c3c4ccccc4c(-c4ccc5c(c4)c4cccc6c7ccccc7c7cccc8sc9cccc(c9c87)n5c64)c4ccccc34)ccc2c1
• InChI: InChI=1S/C54H31NS/c1-2-13-33-30-34(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/h1-31H
• InChIKey: DETZLVVMJUHFSX-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 4.41 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.92
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 139575103) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc2cc(-c3c4ccccc4c(-c4ccc5c(c4)c4cccc6c7ccccc7c7cccc8sc9cccc(c9c87)n5c64)c4ccccc34)ccc2c1.

What is the InChIKey of 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?

The InChIKey is DETZLVVMJUHFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31NS/c1-2-13-33-30-34(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/h1-31H.

What are the key properties of 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-(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 has a molecular weight of 725.92 g/mol, XLogP of 15.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139575103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).