2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
C174H150N20 — CID 155217185
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESCc1nc(C)nc(-c2cc(-n3c4cc(C(C)(C)C)ccc4c4c(CC(C)(C)c5ccc6c(c5)c5cc(C(C)(C)C)ccc5n6-c5cc(C#N)c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)Cc8cc(-n9c%10ccccc%10c%10ccccc%109)cc9c8c8ccccc8n9-c8cc(C#N)c(-n9c%10ccccc%10c%10ccc(-n%11c%12ccccc%12c%12ccccc%12%11)cc%109)cc8-c8nc(C)nc(C)n8)ccc76)cc5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc(C(C)(C)C)cc43)c(C#N)cc2-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)n1
InChIInChI=1S/C174H150N20/c1-100-178-101(2)181-164(180-100)135-92-149(191-142-59-43-37-53-125(142)128-72-68-119(90-157(128)191)187-138-55-39-33-49-121(138)122-50-34-40-56-139(122)187)109(98-176)80-152(135)192-143-60-44-38-54-129(143)161-107(78-120(91-159(161)192)188-140-57-41-35-51-123(140)124-52-36-42-58-141(124)188)96-174(25,26)117-66-75-145-133(84-117)131-82-111(167(5,6)7)64-73-144(131)189(145)148-94-137(166-185-162(104-45-29-27-30-46-104)184-163(186-166)105-47-31-28-32-48-105)151(79-108(148)97-175)190-146-74-65-112(168(8,9)10)83-132(146)134-85-116(67-76-147(134)190)173(23,24)95-106-77-118(172(20,21)22)89-158-160(106)130-71-63-115(171(17,18)19)88-156(130)193(158)150-93-136(165-182-102(3)179-103(4)183-165)153(81-110(150)99-177)194-154-86-113(169(11,12)13)61-69-126(154)127-70-62-114(87-155(127)194)170(14,15)16/h27-94H,95-96H2,1-26H3
InChIKeyWXSQRPNTEYAQAF-UHFFFAOYSA-N
MW2521.25 g/mol
LogP43.03
Rot. Bonds19
About 2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 155217185) has the molecular formula C174H150N20 and a molecular weight of 2521.25 g/mol. Its IUPAC name is 2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.
Molecular Properties
| Compound Name | 2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile |
|---|---|
| PubChem CID | 155217185 |
| Molecular Formula | C174H150N20 |
| Molecular Weight | 2521.25 g/mol |
| Exact Mass | 2519.24 |
| IUPAC Name | 2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile |
| SMILES | Cc1nc(C)nc(-c2cc(-n3c4cc(C(C)(C)C)ccc4c4c(CC(C)(C)c5ccc6c(c5)c5cc(C(C)(C)C)ccc5n6-c5cc(C#N)c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)Cc8cc(-n9c%10ccccc%10c%10ccccc%109)cc9c8c8ccccc8n9-c8cc(C#N)c(-n9c%10ccccc%10c%10ccc(-n%11c%12ccccc%12c%12ccccc%12%11)cc%109)cc8-c8nc(C)nc(C)n8)ccc76)cc5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc(C(C)(C)C)cc43)c(C#N)cc2-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)n1 |
| InChI | InChI=1S/C174H150N20/c1-100-178-101(2)181-164(180-100)135-92-149(191-142-59-43-37-53-125(142)128-72-68-119(90-157(128)191)187-138-55-39-33-49-121(138)122-50-34-40-56-139(122)187)109(98-176)80-152(135)192-143-60-44-38-54-129(143)161-107(78-120(91-159(161)192)188-140-57-41-35-51-123(140)124-52-36-42-58-141(124)188)96-174(25,26)117-66-75-145-133(84-117)131-82-111(167(5,6)7)64-73-144(131)189(145)148-94-137(166-185-162(104-45-29-27-30-46-104)184-163(186-166)105-47-31-28-32-48-105)151(79-108(148)97-175)190-146-74-65-112(168(8,9)10)83-132(146)134-85-116(67-76-147(134)190)173(23,24)95-106-77-118(172(20,21)22)89-158-160(106)130-71-63-115(171(17,18)19)88-156(130)193(158)150-93-136(165-182-102(3)179-103(4)183-165)153(81-110(150)99-177)194-154-86-113(169(11,12)13)61-69-126(154)127-70-62-114(87-155(127)194)170(14,15)16/h27-94H,95-96H2,1-26H3 |
| InChIKey | WXSQRPNTEYAQAF-UHFFFAOYSA-N |
| XLogP | 43.03 |
| TPSA | 226.82 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 194 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2521.25 |
| LogP ≤ 5 | 43.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 155217185) is 2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is Cc1nc(C)nc(-c2cc(-n3c4cc(C(C)(C)C)ccc4c4c(CC(C)(C)c5ccc6c(c5)c5cc(C(C)(C)C)ccc5n6-c5cc(C#N)c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)Cc8cc(-n9c%10ccccc%10c%10ccccc%109)cc9c8c8ccccc8n9-c8cc(C#N)c(-n9c%10ccccc%10c%10ccc(-n%11c%12ccccc%12c%12ccccc%12%11)cc%109)cc8-c8nc(C)nc(C)n8)ccc76)cc5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc(C(C)(C)C)cc43)c(C#N)cc2-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)n1.
What is the InChIKey of 2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is WXSQRPNTEYAQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C174H150N20/c1-100-178-101(2)181-164(180-100)135-92-149(191-142-59-43-37-53-125(142)128-72-68-119(90-157(128)191)187-138-55-39-33-49-121(138)122-50-34-40-56-139(122)187)109(98-176)80-152(135)192-143-60-44-38-54-129(143)161-107(78-120(91-159(161)192)188-140-57-41-35-51-123(140)124-52-36-42-58-141(124)188)96-174(25,26)117-66-75-145-133(84-117)131-82-111(167(5,6)7)64-73-144(131)189(145)148-94-137(166-185-162(104-45-29-27-30-46-104)184-163(186-166)105-47-31-28-32-48-105)151(79-108(148)97-175)190-146-74-65-112(168(8,9)10)83-132(146)134-85-116(67-76-147(134)190)173(23,24)95-106-77-118(172(20,21)22)89-158-160(106)130-71-63-115(171(17,18)19)88-156(130)193(158)150-93-136(165-182-102(3)179-103(4)183-165)153(81-110(150)99-177)194-154-86-113(169(11,12)13)61-69-126(154)127-70-62-114(87-155(127)194)170(14,15)16/h27-94H,95-96H2,1-26H3.
What are the key properties of 2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 2521.25 g/mol, XLogP of 43.03, 19 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 155217185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155217185 — identifiers, structure, computed properties (public domain)
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