14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C57H42F2N2S2 — CID 149420061

About 14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 149420061) has the molecular formula C57H42F2N2S2 and a molecular weight of 857.11 g/mol. Its IUPAC name is 14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 149420061
• Molecular Formula: C57H42F2N2S2
• Molecular Weight: 857.11 g/mol
• Exact Mass: 856.28
• IUPAC Name: 14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: CC(C)C(C)(Cn1c2ccccc2c2c3c(ccc21)sc1ccccc13)/C(=C(\Cc1cccc(F)c1)n1c2ccccc2c2c3c(ccc21)sc1ccccc13)c1cccc(F)c1
• InChI: InChI=1S/C57H42F2N2S2/c1-34(2)57(3,33-60-43-22-8-4-18-39(43)52-45(60)26-28-50-54(52)41-20-6-10-24-48(41)62-50)56(36-15-13-17-38(59)32-36)47(31-35-14-12-16-37(58)30-35)61-44-23-9-5-19-40(44)53-46(61)27-29-51-55(53)42-21-7-11-25-49(42)63-51/h4-30,32,34H,31,33H2,1-3H3/b56-47+
• InChIKey: YSYXGFZLAVMQQF-CZGNYUOKSA-N
• XLogP: 16.89
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.11
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 149420061) is 14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC(C)C(C)(Cn1c2ccccc2c2c3c(ccc21)sc1ccccc13)/C(=C(\Cc1cccc(F)c1)n1c2ccccc2c2c3c(ccc21)sc1ccccc13)c1cccc(F)c1.

What is the InChIKey of 14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is YSYXGFZLAVMQQF-CZGNYUOKSA-N. The full InChI is InChI=1S/C57H42F2N2S2/c1-34(2)57(3,33-60-43-22-8-4-18-39(43)52-45(60)26-28-50-54(52)41-20-6-10-24-48(41)62-50)56(36-15-13-17-38(59)32-36)47(31-35-14-12-16-37(58)30-35)61-44-23-9-5-19-40(44)53-46(61)27-29-51-55(53)42-21-7-11-25-49(42)63-51/h4-30,32,34H,31,33H2,1-3H3/b56-47+.

What are the key properties of 14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 857.11 g/mol, XLogP of 16.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(E)-1,3-bis(3-fluorophenyl)-4,5-dimethyl-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-ylmethyl)hex-2-en-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 149420061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).