1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole

C44H50N2 — CID 146360006

IUPAC1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole
SMILESCC1C=CC(C2CC(C3CC=CCC3)=CC(n3c4c(c5c3C(C3C=CC6Nc7ccccc7C6C3)C(C)C=C5)C=CCC4)C2)=CC1
InChIInChI=1S/C44H50N2/c1-28-16-19-31(20-17-28)34-24-33(30-10-4-3-5-11-30)25-35(26-34)46-42-15-9-7-13-37(42)38-22-18-29(2)43(44(38)46)32-21-23-41-39(27-32)36-12-6-8-14-40(36)45-41/h3-4,6-8,12-14,16,18-23,25,28-30,32,34-35,39,41,43,45H,5,9-11,15,17,24,26-27H2,1-2H3
InChIKeyTZPKIDRMFBBGJZ-UHFFFAOYSA-N
MW606.90 g/mol
LogP11.10
Rot. Bonds4

About 1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole

1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole (PubChem CID 146360006) has the molecular formula C44H50N2 and a molecular weight of 606.90 g/mol. Its IUPAC name is 1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole.

Molecular Properties

Compound Name1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole
PubChem CID146360006
Molecular FormulaC44H50N2
Molecular Weight606.90 g/mol
Exact Mass606.40
IUPAC Name1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole
SMILESCC1C=CC(C2CC(C3CC=CCC3)=CC(n3c4c(c5c3C(C3C=CC6Nc7ccccc7C6C3)C(C)C=C5)C=CCC4)C2)=CC1
InChIInChI=1S/C44H50N2/c1-28-16-19-31(20-17-28)34-24-33(30-10-4-3-5-11-30)25-35(26-34)46-42-15-9-7-13-37(42)38-22-18-29(2)43(44(38)46)32-21-23-41-39(27-32)36-12-6-8-14-40(36)45-41/h3-4,6-8,12-14,16,18-23,25,28-30,32,34-35,39,41,43,45H,5,9-11,15,17,24,26-27H2,1-2H3
InChIKeyTZPKIDRMFBBGJZ-UHFFFAOYSA-N
XLogP11.10
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.90
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole?
The IUPAC name of 1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole (CID 146360006) is 1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole.
What is the SMILES notation for 1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole?
The canonical SMILES for 1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole is CC1C=CC(C2CC(C3CC=CCC3)=CC(n3c4c(c5c3C(C3C=CC6Nc7ccccc7C6C3)C(C)C=C5)C=CCC4)C2)=CC1.
What is the InChIKey of 1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole?
The InChIKey is TZPKIDRMFBBGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N2/c1-28-16-19-31(20-17-28)34-24-33(30-10-4-3-5-11-30)25-35(26-34)46-42-15-9-7-13-37(42)38-22-18-29(2)43(44(38)46)32-21-23-41-39(27-32)36-12-6-8-14-40(36)45-41/h3-4,6-8,12-14,16,18-23,25,28-30,32,34-35,39,41,43,45H,5,9-11,15,17,24,26-27H2,1-2H3.
What are the key properties of 1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole?
1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole has a molecular weight of 606.90 g/mol, XLogP of 11.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4a,9,9a-tetrahydro-3H-carbazol-3-yl)-9-[3-cyclohex-3-en-1-yl-5-(4-methylcyclohexa-1,5-dien-1-yl)cyclohex-2-en-1-yl]-2-methyl-1,2,7,8-tetrahydrocarbazole is sourced from PubChem (CID 146360006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).