21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene

C50H28N2S — CID 118565153

About 21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene

21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene (PubChem CID 118565153) has the molecular formula C50H28N2S and a molecular weight of 688.86 g/mol. Its IUPAC name is 21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene.

Molecular Properties

• Compound Name: 21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
• PubChem CID: 118565153
• Molecular Formula: C50H28N2S
• Molecular Weight: 688.86 g/mol
• Exact Mass: 688.20
• IUPAC Name: 21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
• SMILES: c1cc2c3c(cccc3c1)-c1c-2ccc2c3ccccc3n(-c3ccc(-n4c5ccccc5c5c6ccc7sc8ccccc8c7c6ccc54)cc3)c12
• InChI: InChI=1S/C50H28N2S/c1-4-16-41-32(11-1)37-24-23-36-33-14-7-9-29-10-8-15-40(46(29)33)49(36)50(37)52(41)31-21-19-30(20-22-31)51-42-17-5-2-12-38(42)47-34-26-28-45-48(35(34)25-27-43(47)51)39-13-3-6-18-44(39)53-45/h1-28H
• InChIKey: WZMQEVQPVPWHAU-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.86
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene?

The IUPAC name of 21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene (CID 118565153) is 21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene.

What is the SMILES notation for 21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene?

The canonical SMILES for 21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene is c1cc2c3c(cccc3c1)-c1c-2ccc2c3ccccc3n(-c3ccc(-n4c5ccccc5c5c6ccc7sc8ccccc8c7c6ccc54)cc3)c12.

What is the InChIKey of 21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene?

The InChIKey is WZMQEVQPVPWHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2S/c1-4-16-41-32(11-1)37-24-23-36-33-14-7-9-29-10-8-15-40(46(29)33)49(36)50(37)52(41)31-21-19-30(20-22-31)51-42-17-5-2-12-38(42)47-34-26-28-45-48(35(34)25-27-43(47)51)39-13-3-6-18-44(39)53-45/h1-28H.

What are the key properties of 21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene?

21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene has a molecular weight of 688.86 g/mol, XLogP of 14.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene is sourced from PubChem (CID 118565153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).