4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile

C50H29N5S — CID 171844558

IUPAC4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(Sc2ccc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccccc5)c5c(c6ccccc6n5-c5ccccc5)c43)cc2)c(C#N)c1
InChIInChI=1S/C50H29N5S/c51-30-32-23-28-44(33(29-32)31-52)56-37-26-24-36(25-27-37)55-43-22-12-9-19-40(43)47-49-45(38-17-7-10-20-41(38)53(49)34-13-3-1-4-14-34)48-46(50(47)55)39-18-8-11-21-42(39)54(48)35-15-5-2-6-16-35/h1-29H
InChIKeyXZMOCOHBVGFPIE-UHFFFAOYSA-N
MW731.88 g/mol
LogP12.87
Rot. Bonds5

About 4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile

4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile (PubChem CID 171844558) has the molecular formula C50H29N5S and a molecular weight of 731.88 g/mol. Its IUPAC name is 4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile
PubChem CID171844558
Molecular FormulaC50H29N5S
Molecular Weight731.88 g/mol
Exact Mass731.21
IUPAC Name4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(Sc2ccc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccccc5)c5c(c6ccccc6n5-c5ccccc5)c43)cc2)c(C#N)c1
InChIInChI=1S/C50H29N5S/c51-30-32-23-28-44(33(29-32)31-52)56-37-26-24-36(25-27-37)55-43-22-12-9-19-40(43)47-49-45(38-17-7-10-20-41(38)53(49)34-13-3-1-4-14-34)48-46(50(47)55)39-18-8-11-21-42(39)54(48)35-15-5-2-6-16-35/h1-29H
InChIKeyXZMOCOHBVGFPIE-UHFFFAOYSA-N
XLogP12.87
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.88
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile with MolForge

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Related Compounds

4-[4-[18-[4-(4-cyanophenyl)sulfanylphenyl]-27-[4-(4-cyanophenyl)sulfinylphenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfanylbenzene-1,3-dicarbonitrile
CID 171844949
4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine
CID 171844809
4-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]sulfanylbenzonitrile
CID 171844554
5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile
CID 171844681
4-(27-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)benzonitrile
CID 156570992
9-phenyl-6-(5-phenylindolo[3,2-c]carbazol-12-yl)carbazole-3-carbonitrile
CID 134597965
5-phenyl-12-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole-10-carbonitrile
CID 134597896
6-(4-cyanophenyl)-15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile
CID 146180291
4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418325
5,12-diphenyl-9-(5-phenylindolo[3,2-c]carbazol-12-yl)indolo[2,3-g]carbazole-3-carbonitrile
CID 134598027
6-(2-cyanophenyl)-15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile
CID 146180219
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878310

Frequently Asked Questions

What is the IUPAC name of 4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile (CID 171844558) is 4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile is N#Cc1ccc(Sc2ccc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccccc5)c5c(c6ccccc6n5-c5ccccc5)c43)cc2)c(C#N)c1.
What is the InChIKey of 4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile?
The InChIKey is XZMOCOHBVGFPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5S/c51-30-32-23-28-44(33(29-32)31-52)56-37-26-24-36(25-27-37)55-43-22-12-9-19-40(43)47-49-45(38-17-7-10-20-41(38)53(49)34-13-3-1-4-14-34)48-46(50(47)55)39-18-8-11-21-42(39)54(48)35-15-5-2-6-16-35/h1-29H.
What are the key properties of 4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile?
4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile has a molecular weight of 731.88 g/mol, XLogP of 12.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 171844558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).