14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C75H49BN4O3 — CID 174076396

About 14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 174076396) has the molecular formula C75H49BN4O3 and a molecular weight of 1065.05 g/mol. Its IUPAC name is 14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 174076396
• Molecular Formula: C75H49BN4O3
• Molecular Weight: 1065.05 g/mol
• Exact Mass: 1064.39
• IUPAC Name: 14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccncc65)cc4Oc4cc(-c5cccc6c5oc5ccc7oc8ccccc8c7c56)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C75H49BN4O3/c1-75(2,3)46-28-33-62(56(40-46)44-16-5-4-6-17-44)80-63-41-47(78-59-24-11-7-18-50(59)51-19-8-12-25-60(51)78)29-31-57(63)76-58-32-30-48(79-61-26-13-9-20-52(61)53-36-37-77-43-65(53)79)42-69(58)82-70-39-45(38-64(80)73(70)76)49-22-15-23-55-72-68(83-74(49)55)35-34-67-71(72)54-21-10-14-27-66(54)81-67/h4-43H,1-3H3
• InChIKey: OUMYWKYUZYBOOZ-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 61.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.05
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 174076396) is 14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccncc65)cc4Oc4cc(-c5cccc6c5oc5ccc7oc8ccccc8c7c56)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is OUMYWKYUZYBOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H49BN4O3/c1-75(2,3)46-28-33-62(56(40-46)44-16-5-4-6-17-44)80-63-41-47(78-59-24-11-7-18-50(59)51-19-8-12-25-60(51)78)29-31-57(63)76-58-32-30-48(79-61-26-13-9-20-52(61)53-36-37-77-43-65(53)79)42-69(58)82-70-39-45(38-64(80)73(70)76)49-22-15-23-55-72-68(83-74(49)55)35-34-67-71(72)54-21-10-14-27-66(54)81-67/h4-43H,1-3H3.

What are the key properties of 14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1065.05 g/mol, XLogP of 18.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-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)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 174076396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).