5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile

C67H85N5S — CID 139549719

IUPAC5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)C1CC(C(C)(C)C)C=CC1N2C1CC(n2c3c(c4c2C=CC(C(C)(C)C)C4)CC(C(C)(C)C)C=C3)=C(C#N)C=C1C1NC(C2CCC3C(C2)SC2=CC=CCC23)N1C1=CC=CCC1
InChIInChI=1S/C67H85N5S/c1-64(2,3)42-23-28-54-49(34-42)50-35-43(65(4,5)6)24-29-55(50)71(54)58-38-59(72-56-30-25-44(66(7,8)9)36-51(56)52-37-45(67(10,11)12)26-31-57(52)72)53(32-41(58)39-68)63-69-62(70(63)46-18-14-13-15-19-46)40-22-27-48-47-20-16-17-21-60(47)73-61(48)33-40/h13-14,16-18,21,23-26,28-32,36,40,42-43,45,47-48,52,57,59,61-63,69H,15,19-20,22,27,33-35,37-38H2,1-12H3
InChIKeyYXMLYCCNYBDVQN-UHFFFAOYSA-N
MW992.52 g/mol
LogP16.06
Rot. Bonds5

About 5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile

5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 139549719) has the molecular formula C67H85N5S and a molecular weight of 992.52 g/mol. Its IUPAC name is 5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID139549719
Molecular FormulaC67H85N5S
Molecular Weight992.52 g/mol
Exact Mass991.65
IUPAC Name5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)C1CC(C(C)(C)C)C=CC1N2C1CC(n2c3c(c4c2C=CC(C(C)(C)C)C4)CC(C(C)(C)C)C=C3)=C(C#N)C=C1C1NC(C2CCC3C(C2)SC2=CC=CCC23)N1C1=CC=CCC1
InChIInChI=1S/C67H85N5S/c1-64(2,3)42-23-28-54-49(34-42)50-35-43(65(4,5)6)24-29-55(50)71(54)58-38-59(72-56-30-25-44(66(7,8)9)36-51(56)52-37-45(67(10,11)12)26-31-57(52)72)53(32-41(58)39-68)63-69-62(70(63)46-18-14-13-15-19-46)40-22-27-48-47-20-16-17-21-60(47)73-61(48)33-40/h13-14,16-18,21,23-26,28-32,36,40,42-43,45,47-48,52,57,59,61-63,69H,15,19-20,22,27,33-35,37-38H2,1-12H3
InChIKeyYXMLYCCNYBDVQN-UHFFFAOYSA-N
XLogP16.06
TPSA47.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.52
LogP ≤ 516.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile (CID 139549719) is 5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile is CC(C)(C)c1ccc2c(c1)C1CC(C(C)(C)C)C=CC1N2C1CC(n2c3c(c4c2C=CC(C(C)(C)C)C4)CC(C(C)(C)C)C=C3)=C(C#N)C=C1C1NC(C2CCC3C(C2)SC2=CC=CCC23)N1C1=CC=CCC1.
What is the InChIKey of 5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is YXMLYCCNYBDVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H85N5S/c1-64(2,3)42-23-28-54-49(34-42)50-35-43(65(4,5)6)24-29-55(50)71(54)58-38-59(72-56-30-25-44(66(7,8)9)36-51(56)52-37-45(67(10,11)12)26-31-57(52)72)53(32-41(58)39-68)63-69-62(70(63)46-18-14-13-15-19-46)40-22-27-48-47-20-16-17-21-60(47)73-61(48)33-40/h13-14,16-18,21,23-26,28-32,36,40,42-43,45,47-48,52,57,59,61-63,69H,15,19-20,22,27,33-35,37-38H2,1-12H3.
What are the key properties of 5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile?
5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 992.52 g/mol, XLogP of 16.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-1-cyclohexa-1,3-dien-1-yl-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-3,4,4a,9a-tetrahydrocarbazol-9-yl)-2-(3,6-ditert-butyl-3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 139549719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).