1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole

C60H37BN2O2 — CID 177109583

About 1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole (PubChem CID 177109583) has the molecular formula C60H37BN2O2 and a molecular weight of 844.88 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole
• PubChem CID: 177109583
• Molecular Formula: C60H37BN2O2
• Molecular Weight: 844.88 g/mol
• Exact Mass: 844.40
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)Oc1c(-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1O3
• InChI: InChI=1S/C60H37BN2O2/c1-3-17-38(18-4-1)42-21-7-8-22-43(42)49-37-48(39-19-5-2-6-20-39)59-58-60(49)65-57-36-41(63-54-29-15-11-25-46(54)47-26-12-16-30-55(47)63)32-34-51(57)61(58)50-33-31-40(35-56(50)64-59)62-52-27-13-9-23-44(52)45-24-10-14-28-53(45)62/h1-37H/i9D,10D,11D,12D,13D,14D,15D,16D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: OUZLAXREWCJTKU-ISFHKONTSA-N
• XLogP: 13.61
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.88
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole (CID 177109583) is 1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)Oc1c(-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1O3.

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole?

The InChIKey is OUZLAXREWCJTKU-ISFHKONTSA-N. The full InChI is InChI=1S/C60H37BN2O2/c1-3-17-38(18-4-1)42-21-7-8-22-43(42)49-37-48(39-19-5-2-6-20-39)59-58-60(49)65-57-36-41(63-54-29-15-11-25-46(54)47-26-12-16-30-55(47)63)32-34-51(57)61(58)50-33-31-40(35-56(50)64-59)62-52-27-13-9-23-44(52)45-24-10-14-28-53(45)62/h1-37H/i9D,10D,11D,12D,13D,14D,15D,16D,23D,24D,25D,26D,27D,28D,29D,30D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole has a molecular weight of 844.88 g/mol, XLogP of 13.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-phenyl-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole is sourced from PubChem (CID 177109583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).