2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole

C42H45N — CID 134390537

IUPAC2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole
SMILESC1=CC2C3=C(C=CCC3)C3C=C(C4C=CC5C6C=CC=CC6N(C6C=CC=C(C7CC=CCC7)C6)C5C4)C=CC3C2C=C1
InChIInChI=1S/C42H45N/c1-2-11-28(12-3-1)29-13-10-14-32(25-29)43-41-20-9-8-19-38(41)39-24-22-31(27-42(39)43)30-21-23-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-30/h1-2,4-5,7-10,13-15,17-24,26,28,31-33,35,37-42H,3,6,11-12,16,25,27H2
InChIKeyMZLPQVOMZGPDIC-UHFFFAOYSA-N
MW563.83 g/mol
LogP9.33
Rot. Bonds3

About 2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole

2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole (PubChem CID 134390537) has the molecular formula C42H45N and a molecular weight of 563.83 g/mol. Its IUPAC name is 2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole.

Molecular Properties

Compound Name2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole
PubChem CID134390537
Molecular FormulaC42H45N
Molecular Weight563.83 g/mol
Exact Mass563.36
IUPAC Name2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole
SMILESC1=CC2C3=C(C=CCC3)C3C=C(C4C=CC5C6C=CC=CC6N(C6C=CC=C(C7CC=CCC7)C6)C5C4)C=CC3C2C=C1
InChIInChI=1S/C42H45N/c1-2-11-28(12-3-1)29-13-10-14-32(25-29)43-41-20-9-8-19-38(41)39-24-22-31(27-42(39)43)30-21-23-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-30/h1-2,4-5,7-10,13-15,17-24,26,28,31-33,35,37-42H,3,6,11-12,16,25,27H2
InChIKeyMZLPQVOMZGPDIC-UHFFFAOYSA-N
XLogP9.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.83
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole?
The IUPAC name of 2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole (CID 134390537) is 2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole.
What is the SMILES notation for 2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole?
The canonical SMILES for 2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole is C1=CC2C3=C(C=CCC3)C3C=C(C4C=CC5C6C=CC=CC6N(C6C=CC=C(C7CC=CCC7)C6)C5C4)C=CC3C2C=C1.
What is the InChIKey of 2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole?
The InChIKey is MZLPQVOMZGPDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N/c1-2-11-28(12-3-1)29-13-10-14-32(25-29)43-41-20-9-8-19-38(41)39-24-22-31(27-42(39)43)30-21-23-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-30/h1-2,4-5,7-10,13-15,17-24,26,28,31-33,35,37-42H,3,6,11-12,16,25,27H2.
What are the key properties of 2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole?
2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole has a molecular weight of 563.83 g/mol, XLogP of 9.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a,4b,8a,9,10,12b-hexahydrotriphenylen-2-yl)-9-(5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole is sourced from PubChem (CID 134390537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).