8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole

C31H33N — CID 167084456

IUPAC8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole
SMILESCC(C)C1(C)C=CC=C(C2(C)C=Cc3c(n(-c4ccccc4)c4c3=CCCC=4)C=C2)C=C1
InChIInChI=1S/C31H33N/c1-23(2)30(3)19-10-11-24(16-20-30)31(4)21-17-27-26-14-8-9-15-28(26)32(29(27)18-22-31)25-12-6-5-7-13-25/h5-7,10-23H,8-9H2,1-4H3
InChIKeyKLNAUOWZIPDBDJ-UHFFFAOYSA-N
MW419.61 g/mol
LogP6.59
Rot. Bonds3

About 8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole

8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole (PubChem CID 167084456) has the molecular formula C31H33N and a molecular weight of 419.61 g/mol. Its IUPAC name is 8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole.

Molecular Properties

Compound Name8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole
PubChem CID167084456
Molecular FormulaC31H33N
Molecular Weight419.61 g/mol
Exact Mass419.26
IUPAC Name8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole
SMILESCC(C)C1(C)C=CC=C(C2(C)C=Cc3c(n(-c4ccccc4)c4c3=CCCC=4)C=C2)C=C1
InChIInChI=1S/C31H33N/c1-23(2)30(3)19-10-11-24(16-20-30)31(4)21-17-27-26-14-8-9-15-28(26)32(29(27)18-22-31)25-12-6-5-7-13-25/h5-7,10-23H,8-9H2,1-4H3
InChIKeyKLNAUOWZIPDBDJ-UHFFFAOYSA-N
XLogP6.59
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole
CID 167084487
ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole
CID 142357545
9-phenyl-3-(9-phenyl-6,7-dihydrocarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 162698923
7-methyl-6-(2-methylphenyl)-9-phenyl-2,3-dihydrocarbazole
CID 145017239
9-phenyl-3-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)naphthalen-1-yl]carbazole
CID 146359318
7,7-dimethyl-5-(9-phenylcarbazol-3-yl)-2,3-dihydroindeno[2,1-b]carbazole
CID 146751614
6-[(E)-but-2-en-2-yl]-9-phenyl-2,3-dihydrocarbazole
CID 142604585
2,2,5,5-tetramethyl-1-phenylpyrrole
CID 118934135
10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene
CID 174134799
3-methyl-3-propan-2-ylcyclopropene
CID 91355766
7-methyl-7-propan-2-yl-3-[(3E)-4-(4-propan-2-ylphenyl)buta-1,3-dien-2-yl]cyclohepta-1,3,5-triene
CID 143223928
2-(9-phenyl-6,7-dihydrocarbazol-3-yl)-9H-carbazole
CID 90051131

Frequently Asked Questions

What is the IUPAC name of 8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole?
The IUPAC name of 8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole (CID 167084456) is 8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole.
What is the SMILES notation for 8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole?
The canonical SMILES for 8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole is CC(C)C1(C)C=CC=C(C2(C)C=Cc3c(n(-c4ccccc4)c4c3=CCCC=4)C=C2)C=C1.
What is the InChIKey of 8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole?
The InChIKey is KLNAUOWZIPDBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N/c1-23(2)30(3)19-10-11-24(16-20-30)31(4)21-17-27-26-14-8-9-15-28(26)32(29(27)18-22-31)25-12-6-5-7-13-25/h5-7,10-23H,8-9H2,1-4H3.
What are the key properties of 8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole?
8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole has a molecular weight of 419.61 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole is sourced from PubChem (CID 167084456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).