1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile

C49H76N4S — CID 153488900

IUPAC1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile
SMILESN#CC1C2SC3CCCCC3C2C(N2C3CCCCC3C3CCCCC32)C(N2C3CCCCC3C3CCCCC32)C1N1C2CCCCC2C2CCCCC21
InChIInChI=1S/C49H76N4S/c50-29-37-46(51-38-22-8-1-15-30(38)31-16-2-9-23-39(31)51)48(53-42-26-12-5-19-34(42)35-20-6-13-27-43(35)53)47(45-36-21-7-14-28-44(36)54-49(37)45)52-40-24-10-3-17-32(40)33-18-4-11-25-41(33)52/h30-49H,1-28H2
InChIKeyAJMJBCRVOSZYFU-UHFFFAOYSA-N
MW753.24 g/mol
LogP10.84
Rot. Bonds3

About 1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile

1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile (PubChem CID 153488900) has the molecular formula C49H76N4S and a molecular weight of 753.24 g/mol. Its IUPAC name is 1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile.

Molecular Properties

Compound Name1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile
PubChem CID153488900
Molecular FormulaC49H76N4S
Molecular Weight753.24 g/mol
Exact Mass752.58
IUPAC Name1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile
SMILESN#CC1C2SC3CCCCC3C2C(N2C3CCCCC3C3CCCCC32)C(N2C3CCCCC3C3CCCCC32)C1N1C2CCCCC2C2CCCCC21
InChIInChI=1S/C49H76N4S/c50-29-37-46(51-38-22-8-1-15-30(38)31-16-2-9-23-39(31)51)48(53-42-26-12-5-19-34(42)35-20-6-13-27-43(35)53)47(45-36-21-7-14-28-44(36)54-49(37)45)52-40-24-10-3-17-32(40)33-18-4-11-25-41(33)52/h30-49H,1-28H2
InChIKeyAJMJBCRVOSZYFU-UHFFFAOYSA-N
XLogP10.84
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.24
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile with MolForge

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Related Compounds

15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane
CID 123403564
3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 155326895
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
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
7-thiatricyclo[6.3.0.02,6]undecane
CID 58594501
10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine
CID 165024480
20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane
CID 140888901
5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane
CID 155086938
2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile
CID 139550087
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
CID 77458892
9-cyclohexyl-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-cyclohexyl-3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;3,6-dicyclohexyl-9-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 165043513
N,N-dicyclohexyl-9-[4-[4-(8-thia-6-azatricyclo[7.4.0.02,7]tridecan-3-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine
CID 140888793

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile?
The IUPAC name of 1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile (CID 153488900) is 1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile.
What is the SMILES notation for 1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile?
The canonical SMILES for 1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile is N#CC1C2SC3CCCCC3C2C(N2C3CCCCC3C3CCCCC32)C(N2C3CCCCC3C3CCCCC32)C1N1C2CCCCC2C2CCCCC21.
What is the InChIKey of 1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile?
The InChIKey is AJMJBCRVOSZYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76N4S/c50-29-37-46(51-38-22-8-1-15-30(38)31-16-2-9-23-39(31)51)48(53-42-26-12-5-19-34(42)35-20-6-13-27-43(35)53)47(45-36-21-7-14-28-44(36)54-49(37)45)52-40-24-10-3-17-32(40)33-18-4-11-25-41(33)52/h30-49H,1-28H2.
What are the key properties of 1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile?
1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile has a molecular weight of 753.24 g/mol, XLogP of 10.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile is sourced from PubChem (CID 153488900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).