6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole

C31H30N2 — CID 70812795

IUPAC6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole
SMILESCC12C=CC(c3ccc4c(c3)C3C=CC=CC3N4C3=CC=CCC3)=CC1NC1=C2CCC=C1
InChIInChI=1S/C31H30N2/c1-31-18-17-22(20-30(31)32-27-13-7-6-12-26(27)31)21-15-16-29-25(19-21)24-11-5-8-14-28(24)33(29)23-9-3-2-4-10-23/h2-3,5,7-9,11,13-20,24,28,30,32H,4,6,10,12H2,1H3
InChIKeyKSNXUZAWGJMMMI-UHFFFAOYSA-N
MW430.60 g/mol
LogP6.85
Rot. Bonds2

About 6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole

6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole (PubChem CID 70812795) has the molecular formula C31H30N2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole
PubChem CID70812795
Molecular FormulaC31H30N2
Molecular Weight430.60 g/mol
Exact Mass430.24
IUPAC Name6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole
SMILESCC12C=CC(c3ccc4c(c3)C3C=CC=CC3N4C3=CC=CCC3)=CC1NC1=C2CCC=C1
InChIInChI=1S/C31H30N2/c1-31-18-17-22(20-30(31)32-27-13-7-6-12-26(27)31)21-15-16-29-25(19-21)24-11-5-8-14-28(24)33(29)23-9-3-2-4-10-23/h2-3,5,7-9,11,13-20,24,28,30,32H,4,6,10,12H2,1H3
InChIKeyKSNXUZAWGJMMMI-UHFFFAOYSA-N
XLogP6.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole?
The IUPAC name of 6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole (CID 70812795) is 6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole.
What is the SMILES notation for 6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole?
The canonical SMILES for 6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole is CC12C=CC(c3ccc4c(c3)C3C=CC=CC3N4C3=CC=CCC3)=CC1NC1=C2CCC=C1.
What is the InChIKey of 6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole?
The InChIKey is KSNXUZAWGJMMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2/c1-31-18-17-22(20-30(31)32-27-13-7-6-12-26(27)31)21-15-16-29-25(19-21)24-11-5-8-14-28(24)33(29)23-9-3-2-4-10-23/h2-3,5,7-9,11,13-20,24,28,30,32H,4,6,10,12H2,1H3.
What are the key properties of 6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole?
6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole has a molecular weight of 430.60 g/mol, XLogP of 6.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole is sourced from PubChem (CID 70812795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).