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

C54H72N2S — CID 146490438

IUPACN-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine
SMILESC1=CCC(C2C=CCCC2NC2=C3SC4CCC=CC4C3C(C3=CC(C4C=CCCC4)CCC3)CC2)C(C2=CCCC3C2C2CCCCC2N3C2CC=CCC2)=C1
InChIInChI=1S/C54H72N2S/c1-3-17-36(18-4-1)37-19-15-20-38(35-37)40-33-34-48(54-53(40)46-27-11-14-32-51(46)57-54)55-47-29-12-9-25-43(47)41-23-7-8-24-42(41)44-28-16-31-50-52(44)45-26-10-13-30-49(45)56(50)39-21-5-2-6-22-39/h2-3,5,7-9,11,17,24-25,27-28,35-37,39-41,43,45-47,49-53,55H,1,4,6,10,12-16,18-23,26,29-34H2
InChIKeyPPFQPNRPDSJELF-UHFFFAOYSA-N
MW781.25 g/mol
LogP13.50
Rot. Bonds7

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

N-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine (PubChem CID 146490438) has the molecular formula C54H72N2S and a molecular weight of 781.25 g/mol. Its IUPAC name is N-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine
PubChem CID146490438
Molecular FormulaC54H72N2S
Molecular Weight781.25 g/mol
Exact Mass780.54
IUPAC NameN-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine
SMILESC1=CCC(C2C=CCCC2NC2=C3SC4CCC=CC4C3C(C3=CC(C4C=CCCC4)CCC3)CC2)C(C2=CCCC3C2C2CCCCC2N3C2CC=CCC2)=C1
InChIInChI=1S/C54H72N2S/c1-3-17-36(18-4-1)37-19-15-20-38(35-37)40-33-34-48(54-53(40)46-27-11-14-32-51(46)57-54)55-47-29-12-9-25-43(47)41-23-7-8-24-42(41)44-28-16-31-50-52(44)45-26-10-13-30-49(45)56(50)39-21-5-2-6-22-39/h2-3,5,7-9,11,17,24-25,27-28,35-37,39-41,43,45-47,49-53,55H,1,4,6,10,12-16,18-23,26,29-34H2
InChIKeyPPFQPNRPDSJELF-UHFFFAOYSA-N
XLogP13.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.25
LogP ≤ 513.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-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-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine?
The IUPAC name of N-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine (CID 146490438) is N-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine.
What is the SMILES notation for N-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine?
The canonical SMILES for N-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine is C1=CCC(C2C=CCCC2NC2=C3SC4CCC=CC4C3C(C3=CC(C4C=CCCC4)CCC3)CC2)C(C2=CCCC3C2C2CCCCC2N3C2CC=CCC2)=C1.
What is the InChIKey of N-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine?
The InChIKey is PPFQPNRPDSJELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N2S/c1-3-17-36(18-4-1)37-19-15-20-38(35-37)40-33-34-48(54-53(40)46-27-11-14-32-51(46)57-54)55-47-29-12-9-25-43(47)41-23-7-8-24-42(41)44-28-16-31-50-52(44)45-26-10-13-30-49(45)56(50)39-21-5-2-6-22-39/h2-3,5,7-9,11,17,24-25,27-28,35-37,39-41,43,45-47,49-53,55H,1,4,6,10,12-16,18-23,26,29-34H2.
What are the key properties of N-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine?
N-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine has a molecular weight of 781.25 g/mol, XLogP of 13.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine is sourced from PubChem (CID 146490438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).