8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C80H83N7 — CID 135131119

IUPAC8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccc(C(C)(C)C)nc2c2nc(C(C)(C)C)ccc21
InChIInChI=1S/C80H83N7/c1-75(2,3)51-29-33-61-55(43-51)56-44-52(76(4,5)6)30-34-62(56)85(61)67-41-50(60-47-59(48-25-21-19-22-26-48)81-74(82-60)49-27-23-20-24-28-49)42-68(86-63-35-31-53(77(7,8)9)45-57(63)58-46-54(78(10,11)12)32-36-64(58)86)73(67)87-65-37-39-69(79(13,14)15)83-71(65)72-66(87)38-40-70(84-72)80(16,17)18/h19-47H,1-18H3
InChIKeyKZXJDYDYYOCLIR-UHFFFAOYSA-N
MW1142.59 g/mol
LogP21.34
Rot. Bonds6

About 8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 135131119) has the molecular formula C80H83N7 and a molecular weight of 1142.59 g/mol. Its IUPAC name is 8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID135131119
Molecular FormulaC80H83N7
Molecular Weight1142.59 g/mol
Exact Mass1141.67
IUPAC Name8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccc(C(C)(C)C)nc2c2nc(C(C)(C)C)ccc21
InChIInChI=1S/C80H83N7/c1-75(2,3)51-29-33-61-55(43-51)56-44-52(76(4,5)6)30-34-62(56)85(61)67-41-50(60-47-59(48-25-21-19-22-26-48)81-74(82-60)49-27-23-20-24-28-49)42-68(86-63-35-31-53(77(7,8)9)45-57(63)58-46-54(78(10,11)12)32-36-64(58)86)73(67)87-65-37-39-69(79(13,14)15)83-71(65)72-66(87)38-40-70(84-72)80(16,17)18/h19-47H,1-18H3
InChIKeyKZXJDYDYYOCLIR-UHFFFAOYSA-N
XLogP21.34
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.59
LogP ≤ 521.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146654325
8-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 135131365
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 150821440
9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole
CID 146281192
8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 160536422
3-tert-butyl-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 155463309
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
CID 149127050
3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 170672621
N,N-bis(4-tert-butylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis(pyrido[3,2-b]indol-5-yl)aniline;5-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)-3-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole;5-[2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]pyrido[3,2-b]indole
CID 160597279
6-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280891
3,6-bis(2,6-diphenyl-4-pyridinyl)-9-phenylcarbazole;3,6-ditert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole
CID 159534623
2-tert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-tert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;2,7-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 158906827

Frequently Asked Questions

What is the IUPAC name of 8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 135131119) is 8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccc(C(C)(C)C)nc2c2nc(C(C)(C)C)ccc21.
What is the InChIKey of 8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is KZXJDYDYYOCLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H83N7/c1-75(2,3)51-29-33-61-55(43-51)56-44-52(76(4,5)6)30-34-62(56)85(61)67-41-50(60-47-59(48-25-21-19-22-26-48)81-74(82-60)49-27-23-20-24-28-49)42-68(86-63-35-31-53(77(7,8)9)45-57(63)58-46-54(78(10,11)12)32-36-64(58)86)73(67)87-65-37-39-69(79(13,14)15)83-71(65)72-66(87)38-40-70(84-72)80(16,17)18/h19-47H,1-18H3.
What are the key properties of 8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1142.59 g/mol, XLogP of 21.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-ditert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 135131119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).