14-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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

C49H30N4S2 — CID 154968573

About 14-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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 154968573) has the molecular formula C49H30N4S2 and a molecular weight of 738.94 g/mol. Its IUPAC name is 14-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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: 154968573
• Molecular Formula: C49H30N4S2
• Molecular Weight: 738.94 g/mol
• Exact Mass: 738.19
• IUPAC Name: 14-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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: C1=CCC(c2nc(-c3ccccc3)nc(-c3cc4sc5ccc(-n6c7ccccc7c7c8c(ccc76)sc6ccccc68)cc5c4c4ccccc34)n2)C=C1
• InChI: InChI=1S/C49H30N4S2/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)36-28-43-44(33-18-8-7-17-32(33)36)37-27-31(23-25-41(37)55-43)53-38-21-11-9-19-34(38)45-39(53)24-26-42-46(45)35-20-10-12-22-40(35)54-42/h1-15,17-28,30H,16H2
• InChIKey: XLFGNDYHADLQOV-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.94
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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 154968573) is 14-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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 C1=CCC(c2nc(-c3ccccc3)nc(-c3cc4sc5ccc(-n6c7ccccc7c7c8c(ccc76)sc6ccccc68)cc5c4c4ccccc34)n2)C=C1.

What is the InChIKey of 14-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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 XLFGNDYHADLQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4S2/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)36-28-43-44(33-18-8-7-17-32(33)36)37-27-31(23-25-41(37)55-43)53-38-21-11-9-19-34(38)45-39(53)24-26-42-46(45)35-20-10-12-22-40(35)54-42/h1-15,17-28,30H,16H2.

What are the key properties of 14-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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 738.94 g/mol, XLogP of 13.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-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 154968573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).