9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile

C102H67BN6O2 — CID 170532958

About 9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile

9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile (PubChem CID 170532958) has the molecular formula C102H67BN6O2 and a molecular weight of 1435.61 g/mol. Its IUPAC name is 9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile
• PubChem CID: 170532958
• Molecular Formula: C102H67BN6O2
• Molecular Weight: 1435.61 g/mol
• Exact Mass: 1434.64
• IUPAC Name: 9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(C(C)(C)C)cc4N(c4c(-c5cccc6c5oc5ccccc56)cccc4-n4c5ccccc5c5cc(C#N)ccc54)c4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc(c42)N3c2c(-c3ccc4c(c3)oc3ccccc34)cc(C([2H])([2H])[2H])cc2-n2c3ccccc3c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C102H67BN6O2/c1-61-52-79(65-45-48-75-73-31-13-20-42-95(73)110-97(75)56-65)100(94(53-61)107-85-38-17-10-28-70(85)71-29-11-18-39-86(71)107)108-89-51-46-64(63-24-6-5-7-25-63)55-82(89)103-81-49-47-66(102(2,3)4)57-91(81)109(93-59-67(58-92(108)98(93)103)105-83-36-15-8-26-68(83)69-27-9-16-37-84(69)105)99-76(78-35-22-34-77-74-32-14-21-43-96(74)111-101(77)78)33-23-41-90(99)106-87-40-19-12-30-72(87)80-54-62(60-104)44-50-88(80)106/h5-59H,1-4H3/i1D3,5D,6D,7D,8D,9D,15D,16D,24D,25D,26D,27D,36D,37D
• InChIKey: KHTKRTUAFJOKAP-NMIREETJSA-N
• XLogP: 25.34
• TPSA: 71.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1435.61
LogP ≤ 5	25.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile (CID 170532958) is 9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(C(C)(C)C)cc4N(c4c(-c5cccc6c5oc5ccccc56)cccc4-n4c5ccccc5c5cc(C#N)ccc54)c4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc(c42)N3c2c(-c3ccc4c(c3)oc3ccccc34)cc(C([2H])([2H])[2H])cc2-n2c3ccccc3c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile?

The InChIKey is KHTKRTUAFJOKAP-NMIREETJSA-N. The full InChI is InChI=1S/C102H67BN6O2/c1-61-52-79(65-45-48-75-73-31-13-20-42-95(73)110-97(75)56-65)100(94(53-61)107-85-38-17-10-28-70(85)71-29-11-18-39-86(71)107)108-89-51-46-64(63-24-6-5-7-25-63)55-82(89)103-81-49-47-66(102(2,3)4)57-91(81)109(93-59-67(58-92(108)98(93)103)105-83-36-15-8-26-68(83)69-27-9-16-37-84(69)105)99-76(78-35-22-34-77-74-32-14-21-43-96(74)111-101(77)78)33-23-41-90(99)106-87-40-19-12-30-72(87)80-54-62(60-104)44-50-88(80)106/h5-59H,1-4H3/i1D3,5D,6D,7D,8D,9D,15D,16D,24D,25D,26D,27D,36D,37D.

What are the key properties of 9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile?

9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile has a molecular weight of 1435.61 g/mol, XLogP of 25.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[5-tert-butyl-14-[2-carbazol-9-yl-6-dibenzofuran-3-yl-4-(trideuteriomethyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-3-dibenzofuran-4-ylphenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 170532958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).