2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole

C96H60N12S3 — CID 158030519

About 2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole

2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole (PubChem CID 158030519) has the molecular formula C96H60N12S3 and a molecular weight of 1477.82 g/mol. Its IUPAC name is 2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole
• PubChem CID: 158030519
• Molecular Formula: C96H60N12S3
• Molecular Weight: 1477.82 g/mol
• Exact Mass: 1476.42
• IUPAC Name: 2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole
• SMILES: c1ccc(-c2ncc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccncc6)c5ccc43)s2)cc1.c1ccc(-c2ncc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccncc6)c5cc43)s2)cc1.c1ccc(-c2ncc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccncc6)c5c43)s2)cc1
• InChI: InChI=1S/3C32H20N4S/c1-2-8-21(9-3-1)32-34-20-31(37-32)36-28-13-7-5-11-24(28)26-18-25-23-10-4-6-12-27(23)35(29(25)19-30(26)36)22-14-16-33-17-15-22;1-2-8-21(9-3-1)32-34-20-29(37-32)36-28-13-7-5-11-24(28)26-15-14-25-23-10-4-6-12-27(23)35(30(25)31(26)36)22-16-18-33-19-17-22;1-2-8-21(9-3-1)32-34-20-29(37-32)36-26-13-7-5-11-24(26)31-28(36)15-14-27-30(31)23-10-4-6-12-25(23)35(27)22-16-18-33-19-17-22/h3*1-20H
• InChIKey: FHCWXVWVHCZBPR-UHFFFAOYSA-N
• XLogP: 25.20
• TPSA: 106.92 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.82
LogP ≤ 5	25.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole?

The IUPAC name of 2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole (CID 158030519) is 2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole.

What is the SMILES notation for 2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole?

The canonical SMILES for 2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole is c1ccc(-c2ncc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccncc6)c5ccc43)s2)cc1.c1ccc(-c2ncc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccncc6)c5cc43)s2)cc1.c1ccc(-c2ncc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccncc6)c5c43)s2)cc1.

What is the InChIKey of 2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole?

The InChIKey is FHCWXVWVHCZBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C32H20N4S/c1-2-8-21(9-3-1)32-34-20-31(37-32)36-28-13-7-5-11-24(28)26-18-25-23-10-4-6-12-27(23)35(29(25)19-30(26)36)22-14-16-33-17-15-22;1-2-8-21(9-3-1)32-34-20-29(37-32)36-28-13-7-5-11-24(28)26-15-14-25-23-10-4-6-12-27(23)35(30(25)31(26)36)22-16-18-33-19-17-22;1-2-8-21(9-3-1)32-34-20-29(37-32)36-26-13-7-5-11-24(26)31-28(36)15-14-27-30(31)23-10-4-6-12-25(23)35(27)22-16-18-33-19-17-22/h3*1-20H.

What are the key properties of 2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole?

2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole has a molecular weight of 1477.82 g/mol, XLogP of 25.20, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-5-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-thiazole;2-phenyl-5-(11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)-1,3-thiazole;2-phenyl-5-(7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)-1,3-thiazole is sourced from PubChem (CID 158030519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).