N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine

C54H70N2S — CID 146490444

IUPACN-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine
SMILESC1=CC(C2C=C(C3CCC(NC4C=CCCC4C4C=CC(C5C=CC6C7C=CCCC7N(C7C=CCCC7)C6C5)CC4)=C4SC5CCC=CC5C43)C=CC2)CCC1
InChIInChI=1S/C54H70N2S/c1-3-14-36(15-4-1)39-16-13-17-41(34-39)44-32-33-49(54-53(44)47-22-9-12-25-52(47)57-54)55-48-23-10-7-20-43(48)38-28-26-37(27-29-38)40-30-31-46-45-21-8-11-24-50(45)56(51(46)35-40)42-18-5-2-6-19-42/h3,5,8-10,13-14,17-18,21-23,26,28,30-31,34,36-40,42-48,50-53,55H,1-2,4,6-7,11-12,15-16,19-20,24-25,27,29,32-33,35H2
InChIKeyBIXQGZDHBQKWRS-UHFFFAOYSA-N
MW779.23 g/mol
LogP12.99
Rot. Bonds7

About N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine

N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine (PubChem CID 146490444) has the molecular formula C54H70N2S and a molecular weight of 779.23 g/mol. Its IUPAC name is N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine
PubChem CID146490444
Molecular FormulaC54H70N2S
Molecular Weight779.23 g/mol
Exact Mass778.53
IUPAC NameN-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine
SMILESC1=CC(C2C=C(C3CCC(NC4C=CCCC4C4C=CC(C5C=CC6C7C=CCCC7N(C7C=CCCC7)C6C5)CC4)=C4SC5CCC=CC5C43)C=CC2)CCC1
InChIInChI=1S/C54H70N2S/c1-3-14-36(15-4-1)39-16-13-17-41(34-39)44-32-33-49(54-53(44)47-22-9-12-25-52(47)57-54)55-48-23-10-7-20-43(48)38-28-26-37(27-29-38)40-30-31-46-45-21-8-11-24-50(45)56(51(46)35-40)42-18-5-2-6-19-42/h3,5,8-10,13-14,17-18,21-23,26,28,30-31,34,36-40,42-48,50-53,55H,1-2,4,6-7,11-12,15-16,19-20,24-25,27,29,32-33,35H2
InChIKeyBIXQGZDHBQKWRS-UHFFFAOYSA-N
XLogP12.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.23
LogP ≤ 512.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine?
The IUPAC name of N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine (CID 146490444) is N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine.
What is the SMILES notation for N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine?
The canonical SMILES for N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine is C1=CC(C2C=C(C3CCC(NC4C=CCCC4C4C=CC(C5C=CC6C7C=CCCC7N(C7C=CCCC7)C6C5)CC4)=C4SC5CCC=CC5C43)C=CC2)CCC1.
What is the InChIKey of N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine?
The InChIKey is BIXQGZDHBQKWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N2S/c1-3-14-36(15-4-1)39-16-13-17-41(34-39)44-32-33-49(54-53(44)47-22-9-12-25-52(47)57-54)55-48-23-10-7-20-43(48)38-28-26-37(27-29-38)40-30-31-46-45-21-8-11-24-50(45)56(51(46)35-40)42-18-5-2-6-19-42/h3,5,8-10,13-14,17-18,21-23,26,28,30-31,34,36-40,42-48,50-53,55H,1-2,4,6-7,11-12,15-16,19-20,24-25,27,29,32-33,35H2.
What are the key properties of N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine?
N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine has a molecular weight of 779.23 g/mol, XLogP of 12.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(9-cyclohex-2-en-1-yl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine is sourced from PubChem (CID 146490444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).