18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

C45H35N3S — CID 118534530

About 18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (PubChem CID 118534530) has the molecular formula C45H35N3S and a molecular weight of 649.86 g/mol. Its IUPAC name is 18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

Molecular Properties

• Compound Name: 18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
• PubChem CID: 118534530
• Molecular Formula: C45H35N3S
• Molecular Weight: 649.86 g/mol
• Exact Mass: 649.26
• IUPAC Name: 18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
• SMILES: CC1C=CC(C2=CN(Cc3ccc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)cc3)C(c3ccccc3)N2)=CC1
• InChI: InChI=1S/C45H35N3S/c1-29-19-23-31(24-20-29)38-28-47(45(46-38)32-11-3-2-4-12-32)27-30-21-25-33(26-22-30)48-39-17-9-7-15-36(39)41-42-37-16-8-10-18-40(37)49-44(42)35-14-6-5-13-34(35)43(41)48/h2-19,21-26,28-29,45-46H,20,27H2,1H3
• InChIKey: PWQOLEWUMADTQP-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 20.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.86
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The IUPAC name of 18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (CID 118534530) is 18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

What is the SMILES notation for 18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The canonical SMILES for 18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is CC1C=CC(C2=CN(Cc3ccc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)cc3)C(c3ccccc3)N2)=CC1.

What is the InChIKey of 18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The InChIKey is PWQOLEWUMADTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3S/c1-29-19-23-31(24-20-29)38-28-47(45(46-38)32-11-3-2-4-12-32)27-30-21-25-33(26-22-30)48-39-17-9-7-15-36(39)41-42-37-16-8-10-18-40(37)49-44(42)35-14-6-5-13-34(35)43(41)48/h2-19,21-26,28-29,45-46H,20,27H2,1H3.

What are the key properties of 18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene has a molecular weight of 649.86 g/mol, XLogP of 11.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-[[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenyl-1,2-dihydroimidazol-3-yl]methyl]phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 118534530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).