2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile

C58H96N6 — CID 176835547

IUPAC2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile
SMILESN#CC1CC(C2NC(C3CCCCC3)NC(C3CCCCC3)N2)C(C2CCC(N3C4CCCCC4C4CCCCC43)CC2)CC1C1CCC(N2C3CCCCC3C3CCCCC32)CC1
InChIInChI=1S/C58H96N6/c59-37-42-35-51(58-61-56(40-15-3-1-4-16-40)60-57(62-58)41-17-5-2-6-18-41)50(39-29-33-44(34-30-39)64-54-25-13-9-21-47(54)48-22-10-14-26-55(48)64)36-49(42)38-27-31-43(32-28-38)63-52-23-11-7-19-45(52)46-20-8-12-24-53(46)63/h38-58,60-62H,1-36H2
InChIKeyDXTUKJSUGCIXHB-UHFFFAOYSA-N
MW877.45 g/mol
LogP12.67
Rot. Bonds7

About 2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile

2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 176835547) has the molecular formula C58H96N6 and a molecular weight of 877.45 g/mol. Its IUPAC name is 2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile
PubChem CID176835547
Molecular FormulaC58H96N6
Molecular Weight877.45 g/mol
Exact Mass876.77
IUPAC Name2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile
SMILESN#CC1CC(C2NC(C3CCCCC3)NC(C3CCCCC3)N2)C(C2CCC(N3C4CCCCC4C4CCCCC43)CC2)CC1C1CCC(N2C3CCCCC3C3CCCCC32)CC1
InChIInChI=1S/C58H96N6/c59-37-42-35-51(58-61-56(40-15-3-1-4-16-40)60-57(62-58)41-17-5-2-6-18-41)50(39-29-33-44(34-30-39)64-54-25-13-9-21-47(54)48-22-10-14-26-55(48)64)36-49(42)38-27-31-43(32-28-38)63-52-23-11-7-19-45(52)46-20-8-12-24-53(46)63/h38-58,60-62H,1-36H2
InChIKeyDXTUKJSUGCIXHB-UHFFFAOYSA-N
XLogP12.67
TPSA66.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.45
LogP ≤ 512.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile with MolForge

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Related Compounds

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6,7-dicarbonitrile
CID 54375625
11,12-bis[4-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydroindolo[2,3-a]carbazole
CID 140888636
5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole
CID 140888885
2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 153488855
2-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl)-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 118228717
N,N-dicyclohexyl-4-[9-[4-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine
CID 140888731
3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile
CID 140888642
2,3,4-tris[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-6-(2,6-dimethylpiperidin-4-yl)-5-piperidin-4-ylcyclohexane-1-carbonitrile
CID 176835522
9-(3-cyclohexylcyclohexyl)-3-[9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-(4-cyclohexylcyclohexyl)-3-[9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 161252152
4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile
CID 140888624
9-(3-cyclohexylcyclohexyl)-3-[3-[9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 155326548
3-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]-9-(3,5-dicyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-(3-cyclohexylcyclohexyl)-3-[3-[9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 159703470

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile (CID 176835547) is 2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile is N#CC1CC(C2NC(C3CCCCC3)NC(C3CCCCC3)N2)C(C2CCC(N3C4CCCCC4C4CCCCC43)CC2)CC1C1CCC(N2C3CCCCC3C3CCCCC32)CC1.
What is the InChIKey of 2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is DXTUKJSUGCIXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H96N6/c59-37-42-35-51(58-61-56(40-15-3-1-4-16-40)60-57(62-58)41-17-5-2-6-18-41)50(39-29-33-44(34-30-39)64-54-25-13-9-21-47(54)48-22-10-14-26-55(48)64)36-49(42)38-27-31-43(32-28-38)63-52-23-11-7-19-45(52)46-20-8-12-24-53(46)63/h38-58,60-62H,1-36H2.
What are the key properties of 2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile?
2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 877.45 g/mol, XLogP of 12.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-5-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 176835547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).