12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole

C63H70N5S+ — CID 163742640

IUPAC12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole
SMILESCC12CC=CCC1N(C1=CC=CCC1)C1=C2C=CC2C1SC1CCC(C3=NCC(c4c(C5=CC=CCC5)cccc4C4=CC=CCC4)CC3=C3NC(c4ccccc4)NC(C4C=CCCC4)[NH2+]3)=CC12
InChIInChI=1S/C63H69N5S/c1-63-37-18-17-32-55(63)68(47-28-15-6-16-29-47)58-53(63)35-34-50-51-38-45(33-36-54(51)69-59(50)58)57-52(62-66-60(43-24-11-4-12-25-43)65-61(67-62)44-26-13-5-14-27-44)39-46(40-64-57)56-48(41-20-7-2-8-21-41)30-19-31-49(56)42-22-9-3-10-23-42/h2-4,6-7,9,11-13,15,17-20,22,24-26,28,30-31,34-35,38,44,46,50-51,54-55,59-61,65-67H,5,8,10,14,16,21,23,27,29,32-33,36-37,39-40H2,1H3/p+1
InChIKeyOWCQARBCXDAKDL-UHFFFAOYSA-O
MW929.35 g/mol
LogP12.97
Rot. Bonds7

About 12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole

12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole (PubChem CID 163742640) has the molecular formula C63H70N5S+ and a molecular weight of 929.35 g/mol. Its IUPAC name is 12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole
PubChem CID163742640
Molecular FormulaC63H70N5S+
Molecular Weight929.35 g/mol
Exact Mass928.53
IUPAC Name12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole
SMILESCC12CC=CCC1N(C1=CC=CCC1)C1=C2C=CC2C1SC1CCC(C3=NCC(c4c(C5=CC=CCC5)cccc4C4=CC=CCC4)CC3=C3NC(c4ccccc4)NC(C4C=CCCC4)[NH2+]3)=CC12
InChIInChI=1S/C63H69N5S/c1-63-37-18-17-32-55(63)68(47-28-15-6-16-29-47)58-53(63)35-34-50-51-38-45(33-36-54(51)69-59(50)58)57-52(62-66-60(43-24-11-4-12-25-43)65-61(67-62)44-26-13-5-14-27-44)39-46(40-64-57)56-48(41-20-7-2-8-21-41)30-19-31-49(56)42-22-9-3-10-23-42/h2-4,6-7,9,11-13,15,17-20,22,24-26,28,30-31,34-35,38,44,46,50-51,54-55,59-61,65-67H,5,8,10,14,16,21,23,27,29,32-33,36-37,39-40H2,1H3/p+1
InChIKeyOWCQARBCXDAKDL-UHFFFAOYSA-O
XLogP12.97
TPSA56.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.35
LogP ≤ 512.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane
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3-cyclohexa-1,3-dien-1-yl-6-methyl-2-phenyl-1,2,6,7-tetrahydrobenzimidazole
CID 70875590
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CID 134194351
4,6-bis(2-cyclohexa-1,3-dien-1-ylphenyl)-2-[5-[3-[3-[3-[6-[6-(cyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-2-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]cyclohex-2-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163481541
9-cyclohexa-1,3-dien-1-yl-2-(6'-phenylspiro[1,2,4a,5,6,7,9a,10a-octahydrothioxanthene-9,9'-5,6-dihydrothioxanthene]-2'-yl)-1,2,7,8-tetrahydrocarbazole
CID 139539714
4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170065918
6-cyclohexa-1,3-dien-1-yl-2-[4-(6,6-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-12,1'-cyclohexane]-1-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 166902275
9-cyclohexa-1,3-dien-1-yl-4-[9-(2-cyclohex-3-en-1-yl-8a,9,9a,10a-tetrahydro-4aH-thioxanthen-9-yl)-9H-thioxanthen-1-yl]-1,2-dihydrocarbazole
CID 134527383
6-[3-[3-(1-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,3-diazetidin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]-2,4-diphenyl-1,2-dihydropyridine
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1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole
CID 70856859
9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene
CID 144964110
2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane
CID 130349562

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole (CID 163742640) is 12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole is CC12CC=CCC1N(C1=CC=CCC1)C1=C2C=CC2C1SC1CCC(C3=NCC(c4c(C5=CC=CCC5)cccc4C4=CC=CCC4)CC3=C3NC(c4ccccc4)NC(C4C=CCCC4)[NH2+]3)=CC12.
What is the InChIKey of 12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is OWCQARBCXDAKDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H69N5S/c1-63-37-18-17-32-55(63)68(47-28-15-6-16-29-47)58-53(63)35-34-50-51-38-45(33-36-54(51)69-59(50)58)57-52(62-66-60(43-24-11-4-12-25-43)65-61(67-62)44-26-13-5-14-27-44)39-46(40-64-57)56-48(41-20-7-2-8-21-41)30-19-31-49(56)42-22-9-3-10-23-42/h2-4,6-7,9,11-13,15,17-20,22,24-26,28,30-31,34-35,38,44,46,50-51,54-55,59-61,65-67H,5,8,10,14,16,21,23,27,29,32-33,36-37,39-40H2,1H3/p+1.
What are the key properties of 12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole?
12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 929.35 g/mol, XLogP of 12.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 163742640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).