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

C64H35N7OS3 — CID 171844949

About 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

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 (PubChem CID 171844949) has the molecular formula C64H35N7OS3 and a molecular weight of 1014.23 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171844949
• Molecular Formula: C64H35N7OS3
• Molecular Weight: 1014.23 g/mol
• Exact Mass: 1013.21
• IUPAC Name: 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
• SMILES: N#Cc1ccc(Sc2ccc(-n3c4ccccc4c4c3c3c5ccccc5n(-c5ccc(S(=O)c6ccc(C#N)cc6)cc5)c3c3c5ccccc5n(-c5ccc(Sc6ccc(C#N)cc6C#N)cc5)c43)cc2)cc1
• InChI: InChI=1S/C64H35N7OS3/c65-36-40-13-24-47(25-14-40)73-48-26-18-44(19-27-48)69-55-10-4-1-7-52(55)59-62(69)61-54-9-3-6-12-57(54)71(46-22-32-51(33-23-46)75(72)50-30-15-41(37-66)16-31-50)64(61)60-53-8-2-5-11-56(53)70(63(59)60)45-20-28-49(29-21-45)74-58-34-17-42(38-67)35-43(58)39-68/h1-35H
• InChIKey: STAPRVQVOQRBSA-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 127.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.23
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N#Cc1ccc(Sc2ccc(-n3c4ccccc4c4c3c3c5ccccc5n(-c5ccc(S(=O)c6ccc(C#N)cc6)cc5)c3c3c5ccccc5n(-c5ccc(Sc6ccc(C#N)cc6C#N)cc5)c43)cc2)cc1.

What is the InChIKey of 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?

The InChIKey is STAPRVQVOQRBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H35N7OS3/c65-36-40-13-24-47(25-14-40)73-48-26-18-44(19-27-48)69-55-10-4-1-7-52(55)59-62(69)61-54-9-3-6-12-57(54)71(46-22-32-51(33-23-46)75(72)50-30-15-41(37-66)16-31-50)64(61)60-53-8-2-5-11-56(53)70(63(59)60)45-20-28-49(29-21-45)74-58-34-17-42(38-67)35-43(58)39-68/h1-35H.

What are the key properties of 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?

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 has a molecular weight of 1014.23 g/mol, XLogP of 15.93, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171844949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).