8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C94H71BN4O2 — CID 168725655

About 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 168725655) has the molecular formula C94H71BN4O2 and a molecular weight of 1299.44 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 168725655
• Molecular Formula: C94H71BN4O2
• Molecular Weight: 1299.44 g/mol
• Exact Mass: 1298.57
• IUPAC Name: 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-n4c5c(c6ccccc64)/C=C\C/C=C\C5)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5oc5ccc7oc8ccccc8c7c56)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C94H71BN4O2/c1-93(2,3)61-42-48-80(72(54-61)58-26-11-9-12-27-58)98-82-56-63(96-76-37-16-8-7-15-30-66(76)67-31-17-21-38-77(67)96)44-46-74(82)95-75-47-45-64(97-78-39-22-18-32-68(78)69-33-19-23-40-79(69)97)57-83(75)99(81-49-43-62(94(4,5)6)55-73(81)59-28-13-10-14-29-59)85-53-60(52-84(98)91(85)95)65-35-25-36-71-90-88(101-92(65)71)51-50-87-89(90)70-34-20-24-41-86(70)100-87/h8-36,38-57H,7,37H2,1-6H3/b16-8-,30-15-
• InChIKey: GFKHRPOJFDYUJN-NATJNFCPSA-N
• XLogP: 23.72
• TPSA: 42.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1299.44
LogP ≤ 5	23.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 168725655) is 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3cc(-n4c5c(c6ccccc64)/C=C\C/C=C\C5)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5oc5ccc7oc8ccccc8c7c56)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is GFKHRPOJFDYUJN-NATJNFCPSA-N. The full InChI is InChI=1S/C94H71BN4O2/c1-93(2,3)61-42-48-80(72(54-61)58-26-11-9-12-27-58)98-82-56-63(96-76-37-16-8-7-15-30-66(76)67-31-17-21-38-77(67)96)44-46-74(82)95-75-47-45-64(97-78-39-22-18-32-68(78)69-33-19-23-40-79(69)97)57-83(75)99(81-49-43-62(94(4,5)6)55-73(81)59-28-13-10-14-29-59)85-53-60(52-84(98)91(85)95)65-35-25-36-71-90-88(101-92(65)71)51-50-87-89(90)70-34-20-24-41-86(70)100-87/h8-36,38-57H,7,37H2,1-6H3/b16-8-,30-15-.

What are the key properties of 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1299.44 g/mol, XLogP of 23.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10Z)-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 168725655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).