3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole

C65H63NS2 — CID 163996737

IUPAC3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole
SMILESCC1CC(c2cccc3c4c(sc23)C(c2ccccc2C2C=CCCCC2C)CC=C4)=CC2=C1NC1CCC(C3c4sc5c(c4C4=C6CC3C64)CCC=C5C3=C(C4C=CC=CC4)CCC=C3)=CC21
InChIInChI=1S/C65H63NS2/c1-36-16-5-3-8-19-41(36)44-21-11-12-23-46(44)48-25-14-28-50-49-27-13-24-43(62(49)67-63(48)50)40-32-37(2)61-53(34-40)52-33-39(30-31-56(52)66-61)57-54-35-55-58(54)59(55)60-51-29-15-26-47(64(51)68-65(57)60)45-22-10-9-20-42(45)38-17-6-4-7-18-38/h4,6-8,10-14,17,19,21-24,26-28,33-34,36-38,41,48,52,54,56-58,66H,3,5,9,15-16,18,20,25,29-32,35H2,1-2H3
InChIKeyUFIFJWOYTPAQQK-UHFFFAOYSA-N
MW922.36 g/mol
LogP17.27
Rot. Bonds6

About 3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole

3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole (PubChem CID 163996737) has the molecular formula C65H63NS2 and a molecular weight of 922.36 g/mol. Its IUPAC name is 3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole.

Molecular Properties

Compound Name3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole
PubChem CID163996737
Molecular FormulaC65H63NS2
Molecular Weight922.36 g/mol
Exact Mass921.44
IUPAC Name3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole
SMILESCC1CC(c2cccc3c4c(sc23)C(c2ccccc2C2C=CCCCC2C)CC=C4)=CC2=C1NC1CCC(C3c4sc5c(c4C4=C6CC3C64)CCC=C5C3=C(C4C=CC=CC4)CCC=C3)=CC21
InChIInChI=1S/C65H63NS2/c1-36-16-5-3-8-19-41(36)44-21-11-12-23-46(44)48-25-14-28-50-49-27-13-24-43(62(49)67-63(48)50)40-32-37(2)61-53(34-40)52-33-39(30-31-56(52)66-61)57-54-35-55-58(54)59(55)60-51-29-15-26-47(64(51)68-65(57)60)45-22-10-9-20-42(45)38-17-6-4-7-18-38/h4,6-8,10-14,17,19,21-24,26-28,33-34,36-38,41,48,52,54,56-58,66H,3,5,9,15-16,18,20,25,29-32,35H2,1-2H3
InChIKeyUFIFJWOYTPAQQK-UHFFFAOYSA-N
XLogP17.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.36
LogP ≤ 517.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole?
The IUPAC name of 3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole (CID 163996737) is 3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole.
What is the SMILES notation for 3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole?
The canonical SMILES for 3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole is CC1CC(c2cccc3c4c(sc23)C(c2ccccc2C2C=CCCCC2C)CC=C4)=CC2=C1NC1CCC(C3c4sc5c(c4C4=C6CC3C64)CCC=C5C3=C(C4C=CC=CC4)CCC=C3)=CC21.
What is the InChIKey of 3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole?
The InChIKey is UFIFJWOYTPAQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H63NS2/c1-36-16-5-3-8-19-41(36)44-21-11-12-23-46(44)48-25-14-28-50-49-27-13-24-43(62(49)67-63(48)50)40-32-37(2)61-53(34-40)52-33-39(30-31-56(52)66-61)57-54-35-55-58(54)59(55)60-51-29-15-26-47(64(51)68-65(57)60)45-22-10-9-20-42(45)38-17-6-4-7-18-38/h4,6-8,10-14,17,19,21-24,26-28,33-34,36-38,41,48,52,54,56-58,66H,3,5,9,15-16,18,20,25,29-32,35H2,1-2H3.
What are the key properties of 3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole?
3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole has a molecular weight of 922.36 g/mol, XLogP of 17.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-8-thiapentacyclo[7.6.0.02,7.011,14.013,15]pentadeca-1(9),2(7),5,13(15)-tetraen-10-yl]-8-methyl-6-[6-[2-(7-methylcyclohept-2-en-1-yl)phenyl]-6,7-dihydrodibenzothiophen-4-yl]-2,4a,7,8,9,9a-hexahydro-1H-carbazole is sourced from PubChem (CID 163996737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).