6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole

C26H24Br2ClN — CID 166583647

IUPAC6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole
SMILESCC12CCCCC1(C)N(c1ccccc1)c1ccc(-c3cc(Br)c(Cl)c(Br)c3)cc12
InChIInChI=1S/C26H24Br2ClN/c1-25-12-6-7-13-26(25,2)30(19-8-4-3-5-9-19)23-11-10-17(14-20(23)25)18-15-21(27)24(29)22(28)16-18/h3-5,8-11,14-16H,6-7,12-13H2,1-2H3
InChIKeyJYBCFBCBSXQFKH-UHFFFAOYSA-N
MW545.75 g/mol
LogP9.27
Rot. Bonds2

About 6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole

6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole (PubChem CID 166583647) has the molecular formula C26H24Br2ClN and a molecular weight of 545.75 g/mol. Its IUPAC name is 6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole.

Molecular Properties

Compound Name6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole
PubChem CID166583647
Molecular FormulaC26H24Br2ClN
Molecular Weight545.75 g/mol
Exact Mass543.00
IUPAC Name6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole
SMILESCC12CCCCC1(C)N(c1ccccc1)c1ccc(-c3cc(Br)c(Cl)c(Br)c3)cc12
InChIInChI=1S/C26H24Br2ClN/c1-25-12-6-7-13-26(25,2)30(19-8-4-3-5-9-19)23-11-10-17(14-20(23)25)18-15-21(27)24(29)22(28)16-18/h3-5,8-11,14-16H,6-7,12-13H2,1-2H3
InChIKeyJYBCFBCBSXQFKH-UHFFFAOYSA-N
XLogP9.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
CID 142355577
3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 166583636
3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine
CID 166583638
24-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene
CID 166013578
3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline
CID 166015021
4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile
CID 123254031
[9-[6-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,10-diphenylanthracen-2-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-trimethylsilane
CID 123798315
11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-22,22-dimethyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 163961835
20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene
CID 170689985
24-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166013740
15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene
CID 167390866
20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8,19-diphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene
CID 170689939

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole?
The IUPAC name of 6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole (CID 166583647) is 6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole.
What is the SMILES notation for 6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole?
The canonical SMILES for 6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole is CC12CCCCC1(C)N(c1ccccc1)c1ccc(-c3cc(Br)c(Cl)c(Br)c3)cc12.
What is the InChIKey of 6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole?
The InChIKey is JYBCFBCBSXQFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2ClN/c1-25-12-6-7-13-26(25,2)30(19-8-4-3-5-9-19)23-11-10-17(14-20(23)25)18-15-21(27)24(29)22(28)16-18/h3-5,8-11,14-16H,6-7,12-13H2,1-2H3.
What are the key properties of 6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole?
6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole has a molecular weight of 545.75 g/mol, XLogP of 9.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole is sourced from PubChem (CID 166583647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).