4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile

C50H34N4OS — CID 171845061

About 4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile

4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile (PubChem CID 171845061) has the molecular formula C50H34N4OS and a molecular weight of 738.92 g/mol. Its IUPAC name is 4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile
• PubChem CID: 171845061
• Molecular Formula: C50H34N4OS
• Molecular Weight: 738.92 g/mol
• Exact Mass: 738.25
• IUPAC Name: 4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile
• SMILES: C=C/C=C(\C=C/C)n1c2ccccc2c2cc3c(cc21)c1ccc2c(c4ccccc4n2-c2ccccc2)c1n3-c1ccc(S(=O)c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C50H34N4OS/c1-3-12-34(13-4-2)53-44-18-10-8-16-39(44)42-30-48-43(31-47(42)53)40-28-29-46-49(41-17-9-11-19-45(41)52(46)35-14-6-5-7-15-35)50(40)54(48)36-22-26-38(27-23-36)56(55)37-24-20-33(32-51)21-25-37/h3-31H,1H2,2H3/b13-4-,34-12+
• InChIKey: SWGPKKGHZIUEKJ-APDOEPCKSA-N
• XLogP: 12.63
• TPSA: 55.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.92
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile?

The IUPAC name of 4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile (CID 171845061) is 4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile.

What is the SMILES notation for 4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile?

The canonical SMILES for 4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile is C=C/C=C(\C=C/C)n1c2ccccc2c2cc3c(cc21)c1ccc2c(c4ccccc4n2-c2ccccc2)c1n3-c1ccc(S(=O)c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile?

The InChIKey is SWGPKKGHZIUEKJ-APDOEPCKSA-N. The full InChI is InChI=1S/C50H34N4OS/c1-3-12-34(13-4-2)53-44-18-10-8-16-39(44)42-30-48-43(31-47(42)53)40-28-29-46-49(41-17-9-11-19-45(41)52(46)35-14-6-5-7-15-35)50(40)54(48)36-22-26-38(27-23-36)56(55)37-24-20-33(32-51)21-25-37/h3-31H,1H2,2H3/b13-4-,34-12+.

What are the key properties of 4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile?

4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile has a molecular weight of 738.92 g/mol, XLogP of 12.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-24-phenyl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaen-15-yl]phenyl]sulfinylbenzonitrile is sourced from PubChem (CID 171845061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).