9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

C104H81N5S — CID 171607478

About 9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (PubChem CID 171607478) has the molecular formula C104H81N5S and a molecular weight of 1439.94 g/mol. Its IUPAC name is 9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• PubChem CID: 171607478
• Molecular Formula: C104H81N5S
• Molecular Weight: 1439.94 g/mol
• Exact Mass: 1438.67
• IUPAC Name: 9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C#N)c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc4c(c1-c1ccccc1)c1ccccc1n4-c1ccccc1)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1C3c1ccc(C(C)(C)C)cc1N2c1c(-c2ccccc2)cc2sc3ccccc3c2c1-c1ccccc1
• InChI: InChI=1S/C104H81N5S/c1-102(2,3)71-49-50-78-88(58-71)109(101-81(66-33-17-11-18-34-66)62-93-98(79-43-27-30-46-92(79)110-93)95(101)68-37-21-13-22-38-68)90-60-75(107-84-44-28-25-41-76(84)82-53-64(63-105)47-51-86(82)107)59-89-99(90)96(78)83-56-69(70-54-72(103(4,5)6)57-73(55-70)104(7,8)9)48-52-87(83)108(89)100-80(65-31-15-10-16-32-65)61-91-97(94(100)67-35-19-12-20-36-67)77-42-26-29-45-85(77)106(91)74-39-23-14-24-40-74/h10-62,96H,1-9H3/i25D,28D,41D,44D,47D,51D,53D
• InChIKey: AWYXYHSSHYBGDL-RWJBLGADSA-N
• XLogP: 29.09
• TPSA: 40.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1439.94
LogP ≤ 5	29.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The IUPAC name of 9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (CID 171607478) is 9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The canonical SMILES for 9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C#N)c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc4c(c1-c1ccccc1)c1ccccc1n4-c1ccccc1)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1C3c1ccc(C(C)(C)C)cc1N2c1c(-c2ccccc2)cc2sc3ccccc3c2c1-c1ccccc1.

What is the InChIKey of 9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The InChIKey is AWYXYHSSHYBGDL-RWJBLGADSA-N. The full InChI is InChI=1S/C104H81N5S/c1-102(2,3)71-49-50-78-88(58-71)109(101-81(66-33-17-11-18-34-66)62-93-98(79-43-27-30-46-92(79)110-93)95(101)68-37-21-13-22-38-68)90-60-75(107-84-44-28-25-41-76(84)82-53-64(63-105)47-51-86(82)107)59-89-99(90)96(78)83-56-69(70-54-72(103(4,5)6)57-73(55-70)104(7,8)9)48-52-87(83)108(89)100-80(65-31-15-10-16-32-65)61-91-97(94(100)67-35-19-12-20-36-67)77-42-26-29-45-85(77)106(91)74-39-23-14-24-40-74/h10-62,96H,1-9H3/i25D,28D,41D,44D,47D,51D,53D.

What are the key properties of 9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile has a molecular weight of 1439.94 g/mol, XLogP of 29.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[17-tert-butyl-4-(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzothiophen-2-yl)-8-(2,4,9-triphenylcarbazol-3-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is sourced from PubChem (CID 171607478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).