5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile

C59H83N5 — CID 139550355

IUPAC5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC2=C(C1)C1CC(C(C)(C)C)CCC1N2C1CC(n2c3c(c4c2CCC=C4)CCC=C3)C(C#N)CC1C1NC(C2CC=C(C3C=CCCC3)CC2)N1C1CC=CCC1
InChIInChI=1S/C59H83N5/c1-58(2,3)42-29-31-52-47(34-42)48-35-43(59(4,5)6)30-32-53(48)64(52)55-36-54(63-50-23-15-13-21-45(50)46-22-14-16-24-51(46)63)41(37-60)33-49(55)57-61-56(62(57)44-19-11-8-12-20-44)40-27-25-39(26-28-40)38-17-9-7-10-18-38/h8-9,11,13,16-17,21,24-25,38,40-44,47,49,52,54-57,61H,7,10,12,14-15,18-20,22-23,26-36H2,1-6H3
InChIKeyAYIZVEIYLWPNGC-UHFFFAOYSA-N
MW862.35 g/mol
LogP13.86
Rot. Bonds6

About 5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile

5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile (PubChem CID 139550355) has the molecular formula C59H83N5 and a molecular weight of 862.35 g/mol. Its IUPAC name is 5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile
PubChem CID139550355
Molecular FormulaC59H83N5
Molecular Weight862.35 g/mol
Exact Mass861.66
IUPAC Name5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC2=C(C1)C1CC(C(C)(C)C)CCC1N2C1CC(n2c3c(c4c2CCC=C4)CCC=C3)C(C#N)CC1C1NC(C2CC=C(C3C=CCCC3)CC2)N1C1CC=CCC1
InChIInChI=1S/C59H83N5/c1-58(2,3)42-29-31-52-47(34-42)48-35-43(59(4,5)6)30-32-53(48)64(52)55-36-54(63-50-23-15-13-21-45(50)46-22-14-16-24-51(46)63)41(37-60)33-49(55)57-61-56(62(57)44-19-11-8-12-20-44)40-27-25-39(26-28-40)38-17-9-7-10-18-38/h8-9,11,13,16-17,21,24-25,38,40-44,47,49,52,54-57,61H,7,10,12,14-15,18-20,22-23,26-36H2,1-6H3
InChIKeyAYIZVEIYLWPNGC-UHFFFAOYSA-N
XLogP13.86
TPSA47.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.35
LogP ≤ 513.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile (CID 139550355) is 5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile is CC(C)(C)C1CCC2=C(C1)C1CC(C(C)(C)C)CCC1N2C1CC(n2c3c(c4c2CCC=C4)CCC=C3)C(C#N)CC1C1NC(C2CC=C(C3C=CCCC3)CC2)N1C1CC=CCC1.
What is the InChIKey of 5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?
The InChIKey is AYIZVEIYLWPNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H83N5/c1-58(2,3)42-29-31-52-47(34-42)48-35-43(59(4,5)6)30-32-53(48)64(52)55-36-54(63-50-23-15-13-21-45(50)46-22-14-16-24-51(46)63)41(37-60)33-49(55)57-61-56(62(57)44-19-11-8-12-20-44)40-27-25-39(26-28-40)38-17-9-7-10-18-38/h8-9,11,13,16-17,21,24-25,38,40-44,47,49,52,54-57,61H,7,10,12,14-15,18-20,22-23,26-36H2,1-6H3.
What are the key properties of 5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?
5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile has a molecular weight of 862.35 g/mol, XLogP of 13.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-cyclohex-3-en-1-yl-4-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-1,3-diazetidin-2-yl]-4-(3,6-ditert-butyl-1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 139550355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).