6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile

C124H102N6S2 — CID 170440582

About 6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile

6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile (PubChem CID 170440582) has the molecular formula C124H102N6S2 and a molecular weight of 1740.36 g/mol. Its IUPAC name is 6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile
• PubChem CID: 170440582
• Molecular Formula: C124H102N6S2
• Molecular Weight: 1740.36 g/mol
• Exact Mass: 1738.76
• IUPAC Name: 6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)C2c4ccc(-c5ccccc5)cc4N(c4c(-c5cccc6sc7cc(C(C)(C)C)ccc7c56)cc(C(C)(C)C)cc4-n4c5ccccc5c5ccccc54)c4cc(-n5c6ccc(C#N)cc6c6cc(C(C)(C)C)ccc65)cc(c42)N3c2c(-c3cccc4c3sc3ccccc34)cccc2-n2c3ccccc3c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C124H102N6S2/c1-120(2,3)78-54-59-104-96(66-78)95-60-73(72-125)50-57-103(95)126(104)83-70-108-116-109(71-83)130(118-97(89-39-31-49-112-114(89)94-56-53-79(121(4,5)6)69-113(94)131-112)67-82(124(13,14)15)68-110(118)128-101-45-26-21-36-86(101)87-37-22-27-46-102(87)128)107-64-76(74-32-17-16-18-33-74)51-55-93(107)115(116)98-63-75(77-61-80(122(7,8)9)65-81(62-77)123(10,11)12)52-58-105(98)129(108)117-90(92-42-29-41-91-88-38-23-28-48-111(88)132-119(91)92)40-30-47-106(117)127-99-43-24-19-34-84(99)85-35-20-25-44-100(85)127/h16-71,115H,1-15H3
• InChIKey: RLADGWCJGSNJGY-UHFFFAOYSA-N
• XLogP: 35.49
• TPSA: 45.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1740.36
LogP ≤ 5	35.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile?

The IUPAC name of 6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile (CID 170440582) is 6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile.

What is the SMILES notation for 6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile?

The canonical SMILES for 6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile is CC(C)(C)c1cc(-c2ccc3c(c2)C2c4ccc(-c5ccccc5)cc4N(c4c(-c5cccc6sc7cc(C(C)(C)C)ccc7c56)cc(C(C)(C)C)cc4-n4c5ccccc5c5ccccc54)c4cc(-n5c6ccc(C#N)cc6c6cc(C(C)(C)C)ccc65)cc(c42)N3c2c(-c3cccc4c3sc3ccccc34)cccc2-n2c3ccccc3c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile?

The InChIKey is RLADGWCJGSNJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H102N6S2/c1-120(2,3)78-54-59-104-96(66-78)95-60-73(72-125)50-57-103(95)126(104)83-70-108-116-109(71-83)130(118-97(89-39-31-49-112-114(89)94-56-53-79(121(4,5)6)69-113(94)131-112)67-82(124(13,14)15)68-110(118)128-101-45-26-21-36-86(101)87-37-22-27-46-102(87)128)107-64-76(74-32-17-16-18-33-74)51-55-93(107)115(116)98-63-75(77-61-80(122(7,8)9)65-81(62-77)123(10,11)12)52-58-105(98)129(108)117-90(92-42-29-41-91-88-38-23-28-48-111(88)132-119(91)92)40-30-47-106(117)127-99-43-24-19-34-84(99)85-35-20-25-44-100(85)127/h16-71,115H,1-15H3.

What are the key properties of 6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile?

6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile has a molecular weight of 1740.36 g/mol, XLogP of 35.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-9-[14-[4-tert-butyl-2-(7-tert-butyldibenzothiophen-1-yl)-6-carbazol-9-ylphenyl]-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-4-(3,5-ditert-butylphenyl)-17-phenyl-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]carbazole-3-carbonitrile is sourced from PubChem (CID 170440582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).