9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole

C45H40N4 — CID 170935795

IUPAC9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCc1cc(C)c(-n2c3ccccc3c3ccc(-c4cc(C(C)(C)C)ccn4)cc32)cc1C1=N[C@H](c2ccccc2)[C@@H]2c3ccccc3CN12
InChIInChI=1S/C45H40N4/c1-28-23-29(2)40(26-37(28)44-47-42(30-13-7-6-8-14-30)43-34-16-10-9-15-32(34)27-48(43)44)49-39-18-12-11-17-35(39)36-20-19-31(24-41(36)49)38-25-33(21-22-46-38)45(3,4)5/h6-26,42-43H,27H2,1-5H3/t42-,43+/m1/s1
InChIKeyPEFNXHXMPUVODK-QAZBPYKKSA-N
MW636.84 g/mol
LogP10.82
Rot. Bonds4

About 9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole

9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 170935795) has the molecular formula C45H40N4 and a molecular weight of 636.84 g/mol. Its IUPAC name is 9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID170935795
Molecular FormulaC45H40N4
Molecular Weight636.84 g/mol
Exact Mass636.33
IUPAC Name9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCc1cc(C)c(-n2c3ccccc3c3ccc(-c4cc(C(C)(C)C)ccn4)cc32)cc1C1=N[C@H](c2ccccc2)[C@@H]2c3ccccc3CN12
InChIInChI=1S/C45H40N4/c1-28-23-29(2)40(26-37(28)44-47-42(30-13-7-6-8-14-30)43-34-16-10-9-15-32(34)27-48(43)44)49-39-18-12-11-17-35(39)36-20-19-31(24-41(36)49)38-25-33(21-22-46-38)45(3,4)5/h6-26,42-43H,27H2,1-5H3/t42-,43+/m1/s1
InChIKeyPEFNXHXMPUVODK-QAZBPYKKSA-N
XLogP10.82
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole with MolForge

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Related Compounds

(3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole
CID 170933913
20-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-17-pyridin-2-yl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
CID 163456260
4-tert-butyl-2-(6-phenyldibenzothiophen-3-yl)pyridine
CID 166574277
9-[2-[2,6-bis(trifluoromethyl)phenyl]-5-methyl-4-[3-(2-phenyl-4-pyridinyl)carbazol-9-yl]phenyl]-3-(2-phenyl-4-pyridinyl)carbazole
CID 146520039
(3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 170933092
9-(4-tert-butyl-2-pyridinyl)-2-[2-(3-phenyl-2-pyridinyl)carbazol-9-yl]carbazole
CID 161155623
2-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-9-(3,5-diphenylphenyl)carbazole
CID 129312221
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
9-(4-carbazol-9-yl-2-methyl-5-phenylphenyl)carbazole
CID 118944224
2-tert-butyl-9-(4-phenylphenyl)carbazole
CID 122692449
8-[3-(4-tert-butyl-2-pyridinyl)phenyl]-5-(2,4-dimethylphenyl)-2-phenylquinoline
CID 171751766
5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene
CID 168733977

Frequently Asked Questions

What is the IUPAC name of 9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole (CID 170935795) is 9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole is Cc1cc(C)c(-n2c3ccccc3c3ccc(-c4cc(C(C)(C)C)ccn4)cc32)cc1C1=N[C@H](c2ccccc2)[C@@H]2c3ccccc3CN12.
What is the InChIKey of 9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is PEFNXHXMPUVODK-QAZBPYKKSA-N. The full InChI is InChI=1S/C45H40N4/c1-28-23-29(2)40(26-37(28)44-47-42(30-13-7-6-8-14-30)43-34-16-10-9-15-32(34)27-48(43)44)49-39-18-12-11-17-35(39)36-20-19-31(24-41(36)49)38-25-33(21-22-46-38)45(3,4)5/h6-26,42-43H,27H2,1-5H3/t42-,43+/m1/s1.
What are the key properties of 9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole?
9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 636.84 g/mol, XLogP of 10.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 170935795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).