2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C111H66ClN7S2 — CID 163632747

About 2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 163632747) has the molecular formula C111H66ClN7S2 and a molecular weight of 1597.38 g/mol. Its IUPAC name is 2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• PubChem CID: 163632747
• Molecular Formula: C111H66ClN7S2
• Molecular Weight: 1597.38 g/mol
• Exact Mass: 1595.45
• IUPAC Name: 2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• SMILES: Clc1ccc2c(c1)sc1cc3ccccc3c(-c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c12.c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3c4ccccc4cc4sc5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)ccc5c34)n2)cc1.c1ccc2cc3c(cc2c1)Cc1c-3ccc2ccccc12
• InChI: InChI=1S/C55H32N4S.C35H20ClN3S.C21H14/c1-2-14-35(15-3-1)53-56-54(40-23-22-33-12-4-5-16-36(33)28-40)58-55(57-53)51-42-20-10-9-19-39(42)31-49-50(51)45-27-25-41(32-48(45)60-49)59-47-30-38-18-7-6-17-37(38)29-46(47)44-26-24-34-13-8-11-21-43(34)52(44)59;36-26-16-17-28-29(20-26)40-30-19-24-12-6-7-13-27(24)32(31(28)30)35-38-33(22-9-2-1-3-10-22)37-34(39-35)25-15-14-21-8-4-5-11-23(21)18-25;1-2-7-16-12-20-17(11-15(16)6-1)13-21-18-8-4-3-5-14(18)9-10-19(20)21/h1-32H;1-20H;1-12H,13H2
• InChIKey: HXNQLWRHSXHKOH-UHFFFAOYSA-N
• XLogP: 30.71
• TPSA: 82.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1597.38
LogP ≤ 5	30.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The IUPAC name of 2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 163632747) is 2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

What is the SMILES notation for 2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The canonical SMILES for 2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is Clc1ccc2c(c1)sc1cc3ccccc3c(-c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c12.c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3c4ccccc4cc4sc5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)ccc5c34)n2)cc1.c1ccc2cc3c(cc2c1)Cc1c-3ccc2ccccc12.

What is the InChIKey of 2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The InChIKey is HXNQLWRHSXHKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N4S.C35H20ClN3S.C21H14/c1-2-14-35(15-3-1)53-56-54(40-23-22-33-12-4-5-16-36(33)28-40)58-55(57-53)51-42-20-10-9-19-39(42)31-49-50(51)45-27-25-41(32-48(45)60-49)59-47-30-38-18-7-6-17-37(38)29-46(47)44-26-24-34-13-8-11-21-43(34)52(44)59;36-26-16-17-28-29(20-26)40-30-19-24-12-6-7-13-27(24)32(31(28)30)35-38-33(22-9-2-1-3-10-22)37-34(39-35)25-15-14-21-8-4-5-11-23(21)18-25;1-2-7-16-12-20-17(11-15(16)6-1)13-21-18-8-4-3-5-14(18)9-10-19(20)21/h1-32H;1-20H;1-12H,13H2.

What are the key properties of 2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 1597.38 g/mol, XLogP of 30.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloronaphtho[3,2-b][1]benzothiol-11-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;12-[11-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 163632747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).