5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile

C47H29N5S — CID 118186547

IUPAC5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile
SMILESCC1(C)c2ccccc2-n2c3cc4c5ccccc5n(-c5cc(C#N)cc(C#N)c5)c4cc3n3c4c(cccc4c4cccc1c42)Sc1ccccc1-3
InChIInChI=1S/C47H29N5S/c1-47(2)35-14-4-6-17-38(35)51-41-24-34-31-11-3-5-16-37(31)50(30-22-28(26-48)21-29(23-30)27-49)40(34)25-42(41)52-39-18-7-8-19-43(39)53-44-20-10-13-33(46(44)52)32-12-9-15-36(47)45(32)51/h3-25H,1-2H3
InChIKeyINMDJPJUBVYOCA-UHFFFAOYSA-N
MW695.85 g/mol
LogP11.80
Rot. Bonds1

About 5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile

5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile (PubChem CID 118186547) has the molecular formula C47H29N5S and a molecular weight of 695.85 g/mol. Its IUPAC name is 5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile
PubChem CID118186547
Molecular FormulaC47H29N5S
Molecular Weight695.85 g/mol
Exact Mass695.21
IUPAC Name5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile
SMILESCC1(C)c2ccccc2-n2c3cc4c5ccccc5n(-c5cc(C#N)cc(C#N)c5)c4cc3n3c4c(cccc4c4cccc1c42)Sc1ccccc1-3
InChIInChI=1S/C47H29N5S/c1-47(2)35-14-4-6-17-38(35)51-41-24-34-31-11-3-5-16-37(31)50(30-22-28(26-48)21-29(23-30)27-49)40(34)25-42(41)52-39-18-7-8-19-43(39)53-44-20-10-13-33(46(44)52)32-12-9-15-36(47)45(32)51/h3-25H,1-2H3
InChIKeyINMDJPJUBVYOCA-UHFFFAOYSA-N
XLogP11.80
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-10'-ylbenzonitrile
CID 134351636
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
5-carbazol-9-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67325809
5-(1-carbazol-9-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 145345087
3-[2-[3-carbazol-9-yl-5-(9,9-dimethylacridin-10-yl)phenyl]phenyl]benzonitrile
CID 126496772
9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile
CID 131973890
3-carbazol-9-yl-5-[3-cyano-5-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 168783318
4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)anilino)benzonitrile
CID 70885552
4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 164795212
9-[3-[3-(1-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958994
10-[3,5-di(carbazol-9-yl)phenyl]-9,9-dimethylacridine
CID 58609318
3-carbazol-9-yl-5-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile
CID 129290965

Frequently Asked Questions

What is the IUPAC name of 5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile (CID 118186547) is 5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile is CC1(C)c2ccccc2-n2c3cc4c5ccccc5n(-c5cc(C#N)cc(C#N)c5)c4cc3n3c4c(cccc4c4cccc1c42)Sc1ccccc1-3.
What is the InChIKey of 5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile?
The InChIKey is INMDJPJUBVYOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5S/c1-47(2)35-14-4-6-17-38(35)51-41-24-34-31-11-3-5-16-37(31)50(30-22-28(26-48)21-29(23-30)27-49)40(34)25-42(41)52-39-18-7-8-19-43(39)53-44-20-10-13-33(46(44)52)32-12-9-15-36(47)45(32)51/h3-25H,1-2H3.
What are the key properties of 5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile?
5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile has a molecular weight of 695.85 g/mol, XLogP of 11.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(33,33-dimethyl-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaen-11-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 118186547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).