N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine

C33H35NS — CID 69090466

IUPACN-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine
SMILESCC1(C)C2=C(C=CC3SC4=C(C=CCC4)C23)C2C=CC(NC3C=CC(C4C=CC=CC4)=CC3)=CC21
InChIInChI=1S/C33H35NS/c1-33(2)28-20-24(34-23-14-12-22(13-15-23)21-8-4-3-5-9-21)16-17-25(28)26-18-19-30-31(32(26)33)27-10-6-7-11-29(27)35-30/h3-6,8,10,12-14,16-21,23,25,28,30-31,34H,7,9,11,15H2,1-2H3
InChIKeyCPJQRYDMFWRAKB-UHFFFAOYSA-N
MW477.72 g/mol
LogP7.89
Rot. Bonds3

About N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine

N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine (PubChem CID 69090466) has the molecular formula C33H35NS and a molecular weight of 477.72 g/mol. Its IUPAC name is N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine
PubChem CID69090466
Molecular FormulaC33H35NS
Molecular Weight477.72 g/mol
Exact Mass477.25
IUPAC NameN-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine
SMILESCC1(C)C2=C(C=CC3SC4=C(C=CCC4)C23)C2C=CC(NC3C=CC(C4C=CC=CC4)=CC3)=CC21
InChIInChI=1S/C33H35NS/c1-33(2)28-20-24(34-23-14-12-22(13-15-23)21-8-4-3-5-9-21)16-17-25(28)26-18-19-30-31(32(26)33)27-10-6-7-11-29(27)35-30/h3-6,8,10,12-14,16-21,23,25,28,30-31,34H,7,9,11,15H2,1-2H3
InChIKeyCPJQRYDMFWRAKB-UHFFFAOYSA-N
XLogP7.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.72
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine with MolForge

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Launch Full Analysis

Related Compounds

4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole
CID 71234797
9-[3-(2-methyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-N-(3,4,7,8-tetrahydrodibenzothiophen-2-yl)-1,8,8a,9a-tetrahydrocarbazol-4-amine
CID 89531155
N-(3,4,5a,6-tetrahydrodibenzothiophen-2-yl)-9-(6-methyl-3,4,5,6,6a,10a-hexahydro-2H-1-benzothiocin-4-yl)-1,4,4a,8,8a,9a-hexahydrocarbazol-4-amine
CID 89531168
6-[3-[5-[[(2E,4E)-5-cyclohexa-2,4-dien-1-yl-2-[(9-ethyl-9-methyl-1,2,4b,8a-tetrahydrofluoren-2-yl)amino]hexa-2,4-dienyl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-thiol
CID 117948404
4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine
CID 129054671
N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine
CID 135218320
9-Cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole
CID 139539887
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
6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile
CID 146538813
6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine
CID 155258357
3-Cyclohexa-2,4-dien-1-yl-6-methyl-2-(2,3,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine
CID 156315946
3-(1,2,3,4,5a,9a-Hexahydrodibenzothiophen-4-yl)-2-cyclohex-3-en-1-yl-5-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 156315955

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine?
The IUPAC name of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine (CID 69090466) is N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine.
What is the SMILES notation for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine?
The canonical SMILES for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine is CC1(C)C2=C(C=CC3SC4=C(C=CCC4)C23)C2C=CC(NC3C=CC(C4C=CC=CC4)=CC3)=CC21.
What is the InChIKey of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine?
The InChIKey is CPJQRYDMFWRAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NS/c1-33(2)28-20-24(34-23-14-12-22(13-15-23)21-8-4-3-5-9-21)16-17-25(28)26-18-19-30-31(32(26)33)27-10-6-7-11-29(27)35-30/h3-6,8,10,12-14,16-21,23,25,28,30-31,34H,7,9,11,15H2,1-2H3.
What are the key properties of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine?
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine has a molecular weight of 477.72 g/mol, XLogP of 7.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-12,12-dimethyl-3,4,5a,7b,11a,12b-hexahydrofluoreno[2,1-b][1]benzothiol-10-amine is sourced from PubChem (CID 69090466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).