(7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile

C103H86BN5O2 — CID 168725580

About (7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile

(7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile (PubChem CID 168725580) has the molecular formula C103H86BN5O2 and a molecular weight of 1440.69 g/mol. Its IUPAC name is (7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile.

Molecular Properties

• Compound Name: (7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile
• PubChem CID: 168725580
• Molecular Formula: C103H86BN5O2
• Molecular Weight: 1440.69 g/mol
• Exact Mass: 1439.71
• IUPAC Name: (7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c(n2-c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cccc5c4oc4ccc6oc7ccccc7c6c45)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)C/C=C\C/C(C#N)=C\1
• InChI: InChI=1S/C103H86BN5O2/c1-100(2,3)66-38-46-85(76(55-66)63-27-15-13-16-28-63)108-89-59-70(106-83-35-23-20-31-73(83)78-52-62(61-105)26-19-22-36-84(78)106)42-44-81(89)104-82-45-43-71(107-87-48-40-68(102(7,8)9)57-79(87)80-58-69(103(10,11)12)41-49-88(80)107)60-90(82)109(86-47-39-67(101(4,5)6)56-77(86)64-29-17-14-18-30-64)92-54-65(53-91(108)98(92)104)72-33-25-34-75-97-95(111-99(72)75)51-50-94-96(97)74-32-21-24-37-93(74)110-94/h13-25,27-35,37-60H,26,36H2,1-12H3/b22-19-,62-52+/i20D,23D,31D,35D
• InChIKey: QYAYZFREGPTFLM-AQPLRBTKSA-N
• XLogP: 26.21
• TPSA: 66.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1440.69
LogP ≤ 5	26.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile?

The IUPAC name of (7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile (CID 168725580) is (7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile.

What is the SMILES notation for (7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile?

The canonical SMILES for (7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c(n2-c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cccc5c4oc4ccc6oc7ccccc7c6c45)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)C/C=C\C/C(C#N)=C\1.

What is the InChIKey of (7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile?

The InChIKey is QYAYZFREGPTFLM-AQPLRBTKSA-N. The full InChI is InChI=1S/C103H86BN5O2/c1-100(2,3)66-38-46-85(76(55-66)63-27-15-13-16-28-63)108-89-59-70(106-83-35-23-20-31-73(83)78-52-62(61-105)26-19-22-36-84(78)106)42-44-81(89)104-82-45-43-71(107-87-48-40-68(102(7,8)9)57-79(87)80-58-69(103(10,11)12)41-49-88(80)107)60-90(82)109(86-47-39-67(101(4,5)6)56-77(86)64-29-17-14-18-30-64)92-54-65(53-91(108)98(92)104)72-33-25-34-75-97-95(111-99(72)75)51-50-94-96(97)74-32-21-24-37-93(74)110-94/h13-25,27-35,37-60H,26,36H2,1-12H3/b22-19-,62-52+/i20D,23D,31D,35D.

What are the key properties of (7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile?

(7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile has a molecular weight of 1440.69 g/mol, XLogP of 26.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,10E)-5-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-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)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4-tetradeuterio-6,9-dihydrocycloocta[b]indole-10-carbonitrile is sourced from PubChem (CID 168725580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).