2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

C97H60N6O — CID 165024339

About 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 165024339) has the molecular formula C97H60N6O and a molecular weight of 1325.59 g/mol. Its IUPAC name is 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 165024339
• Molecular Formula: C97H60N6O
• Molecular Weight: 1325.59 g/mol
• Exact Mass: 1324.48
• IUPAC Name: 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1c1ccccc1c1c2ccc2cc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)ccc21.c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3ccc4c(ccc5c6oc7ccccc7c6c6ccccc6c45)c3)n2)cc1
• InChI: InChI=1S/C50H33N3.C47H27N3O/c1-50(2)43-19-11-10-18-41(43)45-42-27-22-33-29-35(24-26-38(33)44(42)39-16-8-9-17-40(39)46(45)50)49-52-47(31-13-4-3-5-14-31)51-48(53-49)34-23-25-37-32(28-34)21-20-30-12-6-7-15-36(30)37;1-2-11-29(12-3-1)45-48-46(32-21-23-35-30(26-32)19-18-28-10-4-5-13-34(28)35)50-47(49-45)33-22-24-36-31(27-33)20-25-40-42(36)37-14-6-7-15-38(37)43-39-16-8-9-17-41(39)51-44(40)43/h3-29H,1-2H3;1-27H
• InChIKey: LQJWVJVECWLWJE-UHFFFAOYSA-N
• XLogP: 25.48
• TPSA: 90.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1325.59
LogP ≤ 5	25.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (CID 165024339) is 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1c1ccccc1c1c2ccc2cc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)ccc21.c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3ccc4c(ccc5c6oc7ccccc7c6c6ccccc6c45)c3)n2)cc1.

What is the InChIKey of 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The InChIKey is LQJWVJVECWLWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3.C47H27N3O/c1-50(2)43-19-11-10-18-41(43)45-42-27-22-33-29-35(24-26-38(33)44(42)39-16-8-9-17-40(39)46(45)50)49-52-47(31-13-4-3-5-14-31)51-48(53-49)34-23-25-37-32(28-34)21-20-30-12-6-7-15-36(30)37;1-2-11-29(12-3-1)45-48-46(32-21-23-35-30(26-32)19-18-28-10-4-5-13-34(28)35)50-47(49-45)33-22-24-36-31(27-33)20-25-40-42(36)37-14-6-7-15-38(37)43-39-16-8-9-17-41(39)51-44(40)43/h3-29H,1-2H3;1-27H.

What are the key properties of 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 1325.59 g/mol, XLogP of 25.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 165024339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).