25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene

C77H48N6O — CID 134428548

About 25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene

25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene (PubChem CID 134428548) has the molecular formula C77H48N6O and a molecular weight of 1073.27 g/mol. Its IUPAC name is 25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene.

Molecular Properties

• Compound Name: 25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene
• PubChem CID: 134428548
• Molecular Formula: C77H48N6O
• Molecular Weight: 1073.27 g/mol
• Exact Mass: 1072.39
• IUPAC Name: 25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene
• SMILES: c1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cc(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)ccc2c2cc3c(cc2c2cccnc24)n(-c2ccccc2)c2ccccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C77H48N6O/c1-4-21-49(22-5-1)79-69-34-16-17-35-70(69)80(50-23-6-2-7-24-50)73-46-61-58-30-20-42-78-77(58)64-48-76-74(81(51-25-8-3-9-26-51)71-36-18-19-37-75(71)84-76)47-62(64)59-43-52(38-40-54(59)60(61)45-72(73)79)83-67-33-15-12-29-57(67)63-44-53(39-41-68(63)83)82-65-31-13-10-27-55(65)56-28-11-14-32-66(56)82/h1-48H/b60-54-,61-58-,62-59-,77-64+
• InChIKey: QBVLAGBJNMDSJA-HNSQQXIDSA-N
• XLogP: 20.15
• TPSA: 50.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.27
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene?

The IUPAC name of 25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene (CID 134428548) is 25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene.

What is the SMILES notation for 25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene?

The canonical SMILES for 25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene is c1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cc(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)ccc2c2cc3c(cc2c2cccnc24)n(-c2ccccc2)c2ccccc2n3-c2ccccc2)cc1.

What is the InChIKey of 25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene?

The InChIKey is QBVLAGBJNMDSJA-HNSQQXIDSA-N. The full InChI is InChI=1S/C77H48N6O/c1-4-21-49(22-5-1)79-69-34-16-17-35-70(69)80(50-23-6-2-7-24-50)73-46-61-58-30-20-42-78-77(58)64-48-76-74(81(51-25-8-3-9-26-51)71-36-18-19-37-75(71)84-76)47-62(64)59-43-52(38-40-54(59)60(61)45-72(73)79)83-67-33-15-12-29-57(67)63-44-53(39-41-68(63)83)82-65-31-13-10-27-55(65)56-28-11-14-32-66(56)82/h1-48H/b60-54-,61-58-,62-59-,77-64+.

What are the key properties of 25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene?

25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene has a molecular weight of 1073.27 g/mol, XLogP of 20.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene is sourced from PubChem (CID 134428548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).