12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

C254H150O5 — CID 167605056

About 12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (PubChem CID 167605056) has the molecular formula C254H150O5 and a molecular weight of 3281.99 g/mol. Its IUPAC name is 12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• PubChem CID: 167605056
• Molecular Formula: C254H150O5
• Molecular Weight: 3281.99 g/mol
• Exact Mass: 3279.15
• IUPAC Name: 12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• SMILES: c1cc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)cc(-c2ccc3c4c(cccc24)Oc2ccccc2-3)c1.c1ccc2c(c1)Oc1ccc(-c3c4ccccc4c(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c4ccccc34)c3cccc-2c13.c1ccc2c(c1)Oc1ccc(-c3c4ccccc4c(-c4cc5c6ccccc6ccc5c5ccccc45)c4ccccc34)c3cccc-2c13.c1ccc2c(c1)Oc1ccc(-c3ccc(-c4c5ccccc5c(-c5cc6ccc7ccccc7c6c6ccccc56)c5ccccc45)cc3)c3cccc-2c13.c1ccc2c(c1)Oc1ccc(-c3ccc(-c4c5ccccc5c(-c5cc6ccccc6c6ccccc56)c5ccccc45)cc3)c3cccc-2c13
• InChI: InChI=1S/C54H32O.C52H30O.2C50H30O.C48H28O/c1-2-13-38-33(12-1)26-29-36-32-48(39-14-3-4-16-42(39)52(36)38)53-46-19-7-5-17-44(46)51(45-18-6-8-20-47(45)53)35-27-24-34(25-28-35)37-30-31-50-54-41(37)21-11-22-43(54)40-15-9-10-23-49(40)55-50;1-2-16-33-31(14-1)32-15-3-5-19-36(32)50-37-20-6-4-17-34(37)46(30-45(33)50)51-41-23-9-7-21-39(41)49(40-22-8-10-24-42(40)51)44-28-29-48-52-38(25-13-26-43(44)52)35-18-11-12-27-47(35)53-48;1-2-16-34-32(13-1)30-45(37-18-4-3-17-36(34)37)49-42-22-7-5-20-40(42)48(41-21-6-8-23-43(41)49)33-15-11-14-31(29-33)35-27-28-44-38-19-9-10-25-46(38)51-47-26-12-24-39(35)50(44)47;1-2-13-34-33(12-1)30-45(37-15-4-3-14-36(34)37)49-43-19-7-5-17-41(43)48(42-18-6-8-20-44(42)49)32-26-24-31(25-27-32)35-28-29-47-50-39(35)21-11-22-40(50)38-16-9-10-23-46(38)51-47;1-2-13-30-29(12-1)24-25-33-31-14-3-4-15-32(31)43(28-42(30)33)47-38-19-7-5-17-36(38)46(37-18-6-8-20-39(37)47)41-26-27-45-48-35(21-11-22-40(41)48)34-16-9-10-23-44(34)49-45/h1-32H;1-30H;2*1-30H;1-28H
• InChIKey: KGPNLQSSDFTYEP-UHFFFAOYSA-N
• XLogP: 72.41
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 259
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3281.99
LogP ≤ 5	72.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The IUPAC name of 12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 167605056) is 12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

What is the SMILES notation for 12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The canonical SMILES for 12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is c1cc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)cc(-c2ccc3c4c(cccc24)Oc2ccccc2-3)c1.c1ccc2c(c1)Oc1ccc(-c3c4ccccc4c(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c4ccccc34)c3cccc-2c13.c1ccc2c(c1)Oc1ccc(-c3c4ccccc4c(-c4cc5c6ccccc6ccc5c5ccccc45)c4ccccc34)c3cccc-2c13.c1ccc2c(c1)Oc1ccc(-c3ccc(-c4c5ccccc5c(-c5cc6ccc7ccccc7c6c6ccccc56)c5ccccc45)cc3)c3cccc-2c13.c1ccc2c(c1)Oc1ccc(-c3ccc(-c4c5ccccc5c(-c5cc6ccccc6c6ccccc56)c5ccccc45)cc3)c3cccc-2c13.

What is the InChIKey of 12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The InChIKey is KGPNLQSSDFTYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32O.C52H30O.2C50H30O.C48H28O/c1-2-13-38-33(12-1)26-29-36-32-48(39-14-3-4-16-42(39)52(36)38)53-46-19-7-5-17-44(46)51(45-18-6-8-20-47(45)53)35-27-24-34(25-28-35)37-30-31-50-54-41(37)21-11-22-43(54)40-15-9-10-23-49(40)55-50;1-2-16-33-31(14-1)32-15-3-5-19-36(32)50-37-20-6-4-17-34(37)46(30-45(33)50)51-41-23-9-7-21-39(41)49(40-22-8-10-24-42(40)51)44-28-29-48-52-38(25-13-26-43(44)52)35-18-11-12-27-47(35)53-48;1-2-16-34-32(13-1)30-45(37-18-4-3-17-36(34)37)49-42-22-7-5-20-40(42)48(41-21-6-8-23-43(41)49)33-15-11-14-31(29-33)35-27-28-44-38-19-9-10-25-46(38)51-47-26-12-24-39(35)50(44)47;1-2-13-34-33(12-1)30-45(37-15-4-3-14-36(34)37)49-43-19-7-5-17-41(43)48(42-18-6-8-20-44(42)49)32-26-24-31(25-27-32)35-28-29-47-50-39(35)21-11-22-40(50)38-16-9-10-23-46(38)51-47;1-2-13-30-29(12-1)24-25-33-31-14-3-4-15-32(31)43(28-42(30)33)47-38-19-7-5-17-36(38)46(37-18-6-8-20-39(37)47)41-26-27-45-48-35(21-11-22-40(41)48)34-16-9-10-23-44(34)49-45/h1-32H;1-30H;2*1-30H;1-28H.

What are the key properties of 12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene has a molecular weight of 3281.99 g/mol, XLogP of 72.41, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is sourced from PubChem (CID 167605056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).