3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole

C53H51N3 — CID 147171657

IUPAC3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole
SMILESCC(C)(C)CC(Cc1ccc(-n2c3ccc(N4c5ccccc5C5C=CC=CC54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1)C(C)(C)C
InChIInChI=1S/C53H51N3/c1-52(2,3)34-36(53(4,5)6)31-35-23-25-37(26-24-35)54-50-29-27-38(55-46-19-11-7-15-40(46)41-16-8-12-20-47(41)55)32-44(50)45-33-39(28-30-51(45)54)56-48-21-13-9-17-42(48)43-18-10-14-22-49(43)56/h7-30,32-33,36,40,46H,31,34H2,1-6H3
InChIKeyBXVICOHEDFKCPA-UHFFFAOYSA-N
MW730.01 g/mol
LogP14.25
Rot. Bonds6

About 3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole

3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole (PubChem CID 147171657) has the molecular formula C53H51N3 and a molecular weight of 730.01 g/mol. Its IUPAC name is 3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole.

Molecular Properties

Compound Name3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole
PubChem CID147171657
Molecular FormulaC53H51N3
Molecular Weight730.01 g/mol
Exact Mass729.41
IUPAC Name3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole
SMILESCC(C)(C)CC(Cc1ccc(-n2c3ccc(N4c5ccccc5C5C=CC=CC54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1)C(C)(C)C
InChIInChI=1S/C53H51N3/c1-52(2,3)34-36(53(4,5)6)31-35-23-25-37(26-24-35)54-50-29-27-38(55-46-19-11-7-15-40(46)41-16-8-12-20-47(41)55)32-44(50)45-33-39(28-30-51(45)54)56-48-21-13-9-17-42(48)43-18-10-14-22-49(43)56/h7-30,32-33,36,40,46H,31,34H2,1-6H3
InChIKeyBXVICOHEDFKCPA-UHFFFAOYSA-N
XLogP14.25
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.01
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole
CID 163545427
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole
CID 70971569
10-(4a,9a-dihydrocarbazol-9-yl)-2-carbazol-9-yl-5,7-dihydroindolo[2,3-b]carbazole
CID 163728955
2-(4a,9a-dihydrocarbazol-9-yl)-9-carbazol-9-yl-12-dibenzofuran-2-yl-5-phenylindolo[3,2-c]carbazole
CID 71059003
9-[4-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-phenylphosphoryl]phenyl]carbazole
CID 139471437
9-[18-[[18-(4a,9a-dihydrocarbazol-9-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]sulfanyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl]carbazole
CID 67953610
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
5,11-bis(3-carbazol-9-ylphenyl)-4a,12b-dihydroindolo[3,2-b]carbazole
CID 170205828
9-[8-(4a,9a-dihydrocarbazol-9-yl)dibenzofuran-1-yl]carbazole
CID 166928424
12-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazole
CID 123460055
3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 87664499

Frequently Asked Questions

What is the IUPAC name of 3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole?
The IUPAC name of 3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole (CID 147171657) is 3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole.
What is the SMILES notation for 3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole?
The canonical SMILES for 3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole is CC(C)(C)CC(Cc1ccc(-n2c3ccc(N4c5ccccc5C5C=CC=CC54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1)C(C)(C)C.
What is the InChIKey of 3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole?
The InChIKey is BXVICOHEDFKCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51N3/c1-52(2,3)34-36(53(4,5)6)31-35-23-25-37(26-24-35)54-50-29-27-38(55-46-19-11-7-15-40(46)41-16-8-12-20-47(41)55)32-44(50)45-33-39(28-30-51(45)54)56-48-21-13-9-17-42(48)43-18-10-14-22-49(43)56/h7-30,32-33,36,40,46H,31,34H2,1-6H3.
What are the key properties of 3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole?
3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole has a molecular weight of 730.01 g/mol, XLogP of 14.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole is sourced from PubChem (CID 147171657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).