(3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole

C46H42N4 — CID 163975401

IUPAC(3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole
SMILESCc1cc(C)cc(-c2nc(-n3c4c(c5c3C=C[C@H](C3=CCC6C(=C3)N(c3ccccc3)C3CCC=CC63)C5)CCC=C4)nc3ccccc23)c1
InChIInChI=1S/C46H42N4/c1-29-24-30(2)26-33(25-29)45-38-16-6-9-17-40(38)47-46(48-45)50-42-19-11-8-15-36(42)39-27-31(21-23-43(39)50)32-20-22-37-35-14-7-10-18-41(35)49(44(37)28-32)34-12-4-3-5-13-34/h3-7,9,11-14,16-17,19-21,23-26,28,31,35,37,41H,8,10,15,18,22,27H2,1-2H3/t31-,35?,37?,41?/m0/s1
InChIKeySTQWOESRVWGAON-WBWOOJEWSA-N
MW650.87 g/mol
LogP10.53
Rot. Bonds4

About (3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole

(3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole (PubChem CID 163975401) has the molecular formula C46H42N4 and a molecular weight of 650.87 g/mol. Its IUPAC name is (3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole.

Molecular Properties

Compound Name(3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole
PubChem CID163975401
Molecular FormulaC46H42N4
Molecular Weight650.87 g/mol
Exact Mass650.34
IUPAC Name(3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole
SMILESCc1cc(C)cc(-c2nc(-n3c4c(c5c3C=C[C@H](C3=CCC6C(=C3)N(c3ccccc3)C3CCC=CC63)C5)CCC=C4)nc3ccccc23)c1
InChIInChI=1S/C46H42N4/c1-29-24-30(2)26-33(25-29)45-38-16-6-9-17-40(38)47-46(48-45)50-42-19-11-8-15-36(42)39-27-31(21-23-43(39)50)32-20-22-37-35-14-7-10-18-41(35)49(44(37)28-32)34-12-4-3-5-13-34/h3-7,9,11-14,16-17,19-21,23-26,28,31,35,37,41H,8,10,15,18,22,27H2,1-2H3/t31-,35?,37?,41?/m0/s1
InChIKeySTQWOESRVWGAON-WBWOOJEWSA-N
XLogP10.53
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.87
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole with MolForge

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Related Compounds

10-phenyl-3-[4-[9-(4-phenylquinazolin-2-yl)-5,6-dihydrocarbazol-3-yl]phenyl]phenothiazine
CID 134475861
10-(9-phenylcarbazol-3-yl)-7-(4-phenylquinazolin-2-yl)-1,2-dihydrobenzo[c]carbazole
CID 165155024
3-(9-phenylcarbazol-3-yl)-9-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]carbazole
CID 118133212
8-[3-[3-(3-methyl-3,4,5,6-tetrahydrocarbazol-9-yl)phenyl]phenyl]-[1]benzofuro[3,2-b]quinoxaline
CID 163857607
10-[9-(9,9-dimethylfluoren-2-yl)-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole
CID 66807364
2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene
CID 163248636
3-(7,8,9,9a-tetrahydro-4aH-carbazol-2-yl)-9-(3-phenylphenyl)-3,4-dihydrocarbazole
CID 129022416
5-(4,6-diphenylpyrimidin-2-yl)-7-phenyl-10,11-dihydroindolo[2,3-b]carbazole
CID 170205043
3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole
CID 143224463
6-(3,5-dimethylphenyl)phenanthridine
CID 122398560
9-phenyl-2-[9-(4-phenylquinazolin-2-yl)-7,8-dihydrocarbazol-3-yl]carbazole
CID 163569923
3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 89431253

Frequently Asked Questions

What is the IUPAC name of (3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole?
The IUPAC name of (3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole (CID 163975401) is (3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole.
What is the SMILES notation for (3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole?
The canonical SMILES for (3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole is Cc1cc(C)cc(-c2nc(-n3c4c(c5c3C=C[C@H](C3=CCC6C(=C3)N(c3ccccc3)C3CCC=CC63)C5)CCC=C4)nc3ccccc23)c1.
What is the InChIKey of (3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole?
The InChIKey is STQWOESRVWGAON-WBWOOJEWSA-N. The full InChI is InChI=1S/C46H42N4/c1-29-24-30(2)26-33(25-29)45-38-16-6-9-17-40(38)47-46(48-45)50-42-19-11-8-15-36(42)39-27-31(21-23-43(39)50)32-20-22-37-35-14-7-10-18-41(35)49(44(37)28-32)34-12-4-3-5-13-34/h3-7,9,11-14,16-17,19-21,23-26,28,31,35,37,41H,8,10,15,18,22,27H2,1-2H3/t31-,35?,37?,41?/m0/s1.
What are the key properties of (3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole?
(3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole has a molecular weight of 650.87 g/mol, XLogP of 10.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-[4-(3,5-dimethylphenyl)quinazolin-2-yl]-3-(9-phenyl-4,4a,4b,7,8,8a-hexahydrocarbazol-2-yl)-3,4,5,6-tetrahydrocarbazole is sourced from PubChem (CID 163975401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).