9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole

C82H89N5 — CID 145186476

IUPAC9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole
SMILESCC(C)(C)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2C1=CC(c2cc(-c3ccccc3)nc(Cc3ccccc3)n2)=CC1n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C62H64N4.C20H25N/c1-59(2,3)42-23-27-52-46(34-42)47-35-43(60(4,5)6)24-28-53(47)65(52)56-32-41(51-38-50(40-21-17-14-18-22-40)63-58(64-51)31-39-19-15-13-16-20-39)33-57(56)66-54-29-25-44(61(7,8)9)36-48(54)49-37-45(62(10,11)12)26-30-55(49)66;1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17/h13-30,32-38,56H,31H2,1-12H3;7-12,21H,1-6H3
InChIKeyDVMNWAAFZLLAOC-UHFFFAOYSA-N
MW1144.65 g/mol
LogP22.24
Rot. Bonds6

About 9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole

9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole (PubChem CID 145186476) has the molecular formula C82H89N5 and a molecular weight of 1144.65 g/mol. Its IUPAC name is 9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole.

Molecular Properties

Compound Name9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole
PubChem CID145186476
Molecular FormulaC82H89N5
Molecular Weight1144.65 g/mol
Exact Mass1143.71
IUPAC Name9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole
SMILESCC(C)(C)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2C1=CC(c2cc(-c3ccccc3)nc(Cc3ccccc3)n2)=CC1n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C62H64N4.C20H25N/c1-59(2,3)42-23-27-52-46(34-42)47-35-43(60(4,5)6)24-28-53(47)65(52)56-32-41(51-38-50(40-21-17-14-18-22-40)63-58(64-51)31-39-19-15-13-16-20-39)33-57(56)66-54-29-25-44(61(7,8)9)36-48(54)49-37-45(62(10,11)12)26-30-55(49)66;1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17/h13-30,32-38,56H,31H2,1-12H3;7-12,21H,1-6H3
InChIKeyDVMNWAAFZLLAOC-UHFFFAOYSA-N
XLogP22.24
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.65
LogP ≤ 522.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146654325
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 150821440
3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 170672621
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
2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134292760
[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]methanol;(2,6-dibromo-4-pyridinyl)methanol;3,6-ditert-butyl-9H-carbazole
CID 160823727
3-tert-butyl-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 155463309
3,6-ditert-butyl-9-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]carbazole
CID 146653896
1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole
CID 146280540
9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole
CID 146281192
3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole
CID 153353487

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole?
The IUPAC name of 9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole (CID 145186476) is 9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole.
What is the SMILES notation for 9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole?
The canonical SMILES for 9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole is CC(C)(C)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2C1=CC(c2cc(-c3ccccc3)nc(Cc3ccccc3)n2)=CC1n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole?
The InChIKey is DVMNWAAFZLLAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64N4.C20H25N/c1-59(2,3)42-23-27-52-46(34-42)47-35-43(60(4,5)6)24-28-53(47)65(52)56-32-41(51-38-50(40-21-17-14-18-22-40)63-58(64-51)31-39-19-15-13-16-20-39)33-57(56)66-54-29-25-44(61(7,8)9)36-48(54)49-37-45(62(10,11)12)26-30-55(49)66;1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17/h13-30,32-38,56H,31H2,1-12H3;7-12,21H,1-6H3.
What are the key properties of 9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole?
9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole has a molecular weight of 1144.65 g/mol, XLogP of 22.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-benzyl-6-phenylpyrimidin-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)cyclopenta-1,3-dien-1-yl]-3,6-ditert-butylcarbazole;3,6-ditert-butyl-9H-carbazole is sourced from PubChem (CID 145186476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).