18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene

C42H42N2S — CID 163898625

IUPAC18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene
SMILESC1=CCCC(C2C=C(n3c4ccccc4c4ccc5c(c43)SC3C=Cc4c(c6c(n4C4C=CCCC4)CCCC6)C53)CCC2)=C1
InChIInChI=1S/C42H42N2S/c1-3-12-27(13-4-1)28-14-11-17-30(26-28)44-35-20-9-7-18-31(35)32-22-23-34-40-38(45-42(34)41(32)44)25-24-37-39(40)33-19-8-10-21-36(33)43(37)29-15-5-2-6-16-29/h1,3,5,7,9,12,15,18,20,22-26,28-29,38,40H,2,4,6,8,10-11,13-14,16-17,19,21H2
InChIKeyQHVUBOAPQNQWJC-UHFFFAOYSA-N
MW606.88 g/mol
LogP11.31
Rot. Bonds3

About 18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene

18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene (PubChem CID 163898625) has the molecular formula C42H42N2S and a molecular weight of 606.88 g/mol. Its IUPAC name is 18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene.

Molecular Properties

Compound Name18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene
PubChem CID163898625
Molecular FormulaC42H42N2S
Molecular Weight606.88 g/mol
Exact Mass606.31
IUPAC Name18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene
SMILESC1=CCCC(C2C=C(n3c4ccccc4c4ccc5c(c43)SC3C=Cc4c(c6c(n4C4C=CCCC4)CCCC6)C53)CCC2)=C1
InChIInChI=1S/C42H42N2S/c1-3-12-27(13-4-1)28-14-11-17-30(26-28)44-35-20-9-7-18-31(35)32-22-23-34-40-38(45-42(34)41(32)44)25-24-37-39(40)33-19-8-10-21-36(33)43(37)29-15-5-2-6-16-29/h1,3,5,7,9,12,15,18,20,22-26,28-29,38,40H,2,4,6,8,10-11,13-14,16-17,19,21H2
InChIKeyQHVUBOAPQNQWJC-UHFFFAOYSA-N
XLogP11.31
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.88
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene with MolForge

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Related Compounds

11-cyclohexa-1,3-dien-1-yl-12-phenylindolo[2,3-a]carbazole
CID 134390608
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CID 138625874
N-(10-cyclohexa-1,3-dien-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),8(20),11,15,17-pentaen-16-yl)-N-(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)-13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine
CID 88930171
9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole
CID 170077634
3-cyclohexa-1,3-dien-1-yl-9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-6-(9-cyclohex-2-en-1-yl-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl)-1,2,3,4-tetrahydrocarbazole
CID 138625862
1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole
CID 70856859
2-cyclohex-2-en-1-yl-1,3-dimethylideneisoindole
CID 58456620
9-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydrocarbazole
CID 145313772
9-cyclohexa-1,3-dien-1-yl-3-[9-[4-(6,7-dihydrodibenzothiophen-4-yl)-6,7,8,8a-tetrahydroquinazolin-2-yl]-5-methyl-3,4,5,6,7,8-hexahydrocarbazol-3-yl]carbazole
CID 163548212
3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole
CID 135159184
2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole
CID 146266759
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

Frequently Asked Questions

What is the IUPAC name of 18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene?
The IUPAC name of 18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene (CID 163898625) is 18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene.
What is the SMILES notation for 18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene?
The canonical SMILES for 18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene is C1=CCCC(C2C=C(n3c4ccccc4c4ccc5c(c43)SC3C=Cc4c(c6c(n4C4C=CCCC4)CCCC6)C53)CCC2)=C1.
What is the InChIKey of 18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene?
The InChIKey is QHVUBOAPQNQWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2S/c1-3-12-27(13-4-1)28-14-11-17-30(26-28)44-35-20-9-7-18-31(35)32-22-23-34-40-38(45-42(34)41(32)44)25-24-37-39(40)33-19-8-10-21-36(33)43(37)29-15-5-2-6-16-29/h1,3,5,7,9,12,15,18,20,22-26,28-29,38,40H,2,4,6,8,10-11,13-14,16-17,19,21H2.
What are the key properties of 18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene?
18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene has a molecular weight of 606.88 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene is sourced from PubChem (CID 163898625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).