12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole

C64H64N4S — CID 163642852

IUPAC12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole
SMILESCC1(c2ccccc2)NC(C2=CC=CCC2)NC(c2cc(C3C=CC(c4ccccc4)=C(C4C=CCCC4)C3)ccc2C2CC=CC3=C2SC2C4=C(C=CC32)C2CC=CC=C2N4C2=CC=CCC2)N1
InChIInChI=1S/C64H64N4S/c1-64(47-26-13-5-14-27-47)66-62(44-24-11-4-12-25-44)65-63(67-64)57-41-46(45-34-36-49(42-20-7-2-8-21-42)56(40-45)43-22-9-3-10-23-43)35-37-50(57)53-31-19-32-54-55-39-38-52-51-30-17-18-33-58(51)68(48-28-15-6-16-29-48)59(52)61(55)69-60(53)54/h2,4-9,11,13-15,17-22,24,26-28,32-39,41,43,45,51,53,55,61-63,65-67H,3,10,12,16,23,25,29-31,40H2,1H3
InChIKeyIFTBPHQXIJNNHK-UHFFFAOYSA-N
MW921.31 g/mol
LogP14.66
Rot. Bonds8

About 12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole

12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole (PubChem CID 163642852) has the molecular formula C64H64N4S and a molecular weight of 921.31 g/mol. Its IUPAC name is 12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole
PubChem CID163642852
Molecular FormulaC64H64N4S
Molecular Weight921.31 g/mol
Exact Mass920.49
IUPAC Name12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole
SMILESCC1(c2ccccc2)NC(C2=CC=CCC2)NC(c2cc(C3C=CC(c4ccccc4)=C(C4C=CCCC4)C3)ccc2C2CC=CC3=C2SC2C4=C(C=CC32)C2CC=CC=C2N4C2=CC=CCC2)N1
InChIInChI=1S/C64H64N4S/c1-64(47-26-13-5-14-27-47)66-62(44-24-11-4-12-25-44)65-63(67-64)57-41-46(45-34-36-49(42-20-7-2-8-21-42)56(40-45)43-22-9-3-10-23-43)35-37-50(57)53-31-19-32-54-55-39-38-52-51-30-17-18-33-58(51)68(48-28-15-6-16-29-48)59(52)61(55)69-60(53)54/h2,4-9,11,13-15,17-22,24,26-28,32-39,41,43,45,51,53,55,61-63,65-67H,3,10,12,16,23,25,29-31,40H2,1H3
InChIKeyIFTBPHQXIJNNHK-UHFFFAOYSA-N
XLogP14.66
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.31
LogP ≤ 514.66
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-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene
CID 163741453
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CID 70856859
10-cyclohexa-1,3-dien-1-yl-7-(8,9-dihydro-7H-benzo[g]carbazol-9-yl)-4,4a-dihydrophenoxazine
CID 134431762
3-cyclohexa-1,3-dien-1-yl-6-methyl-2-phenyl-1,2,6,7-tetrahydrobenzimidazole
CID 70875590
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
CID 165020970
2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine
CID 155029604
2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole
CID 139555157
5-[5-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]-3-pyridinyl]-7-phenylindolo[2,3-b]carbazole
CID 166650765
4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole
CID 155299698
[5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine
CID 155470595
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
5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole
CID 174370278

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole (CID 163642852) is 12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole is CC1(c2ccccc2)NC(C2=CC=CCC2)NC(c2cc(C3C=CC(c4ccccc4)=C(C4C=CCCC4)C3)ccc2C2CC=CC3=C2SC2C4=C(C=CC32)C2CC=CC=C2N4C2=CC=CCC2)N1.
What is the InChIKey of 12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is IFTBPHQXIJNNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64N4S/c1-64(47-26-13-5-14-27-47)66-62(44-24-11-4-12-25-44)65-63(67-64)57-41-46(45-34-36-49(42-20-7-2-8-21-42)56(40-45)43-22-9-3-10-23-43)35-37-50(57)53-31-19-32-54-55-39-38-52-51-30-17-18-33-58(51)68(48-28-15-6-16-29-48)59(52)61(55)69-60(53)54/h2,4-9,11,13-15,17-22,24,26-28,32-39,41,43,45,51,53,55,61-63,65-67H,3,10,12,16,23,25,29-31,40H2,1H3.
What are the key properties of 12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole?
12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 921.31 g/mol, XLogP of 14.66, 8 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-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 163642852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).