2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole

C108H72BClN8O4S2 — CID 159497049

About 2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole

2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole (PubChem CID 159497049) has the molecular formula C108H72BClN8O4S2 and a molecular weight of 1656.21 g/mol. Its IUPAC name is 2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole.

Molecular Properties

• Compound Name: 2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole
• PubChem CID: 159497049
• Molecular Formula: C108H72BClN8O4S2
• Molecular Weight: 1656.21 g/mol
• Exact Mass: 1654.49
• IUPAC Name: 2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole
• SMILES: CC1(C)OB(c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc3c2sc2ccc4oc5ccccc5c4c23)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc4c3sc3ccc5oc6ccccc6c5c34)n2)cc1
• InChI: InChI=1S/C51H30N4OS.C42H32BNO3S.C15H10ClN3/c1-4-14-31(15-5-1)49-52-50(32-16-6-2-7-17-32)54-51(53-49)40-30-34(29-39-47-45(57-48(39)40)27-26-44-46(47)37-21-11-13-23-43(37)56-44)33-24-25-42-38(28-33)36-20-10-12-22-41(36)55(42)35-18-8-3-9-19-35;1-41(2)42(3,4)47-43(46-41)32-24-26(23-31-39-37(48-40(31)32)21-20-36-38(39)29-15-9-11-17-35(29)45-36)25-18-19-34-30(22-25)28-14-8-10-16-33(28)44(34)27-12-6-5-7-13-27;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-30H;5-24H,1-4H3;1-10H
• InChIKey: LYXJVHCUKFWFNP-UHFFFAOYSA-N
• XLogP: 28.78
• TPSA: 131.94 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.21
LogP ≤ 5	28.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole?

The IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole (CID 159497049) is 2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole.

What is the SMILES notation for 2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole?

The canonical SMILES for 2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole is CC1(C)OB(c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc3c2sc2ccc4oc5ccccc5c4c23)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc4c3sc3ccc5oc6ccccc6c5c34)n2)cc1.

What is the InChIKey of 2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole?

The InChIKey is LYXJVHCUKFWFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4OS.C42H32BNO3S.C15H10ClN3/c1-4-14-31(15-5-1)49-52-50(32-16-6-2-7-17-32)54-51(53-49)40-30-34(29-39-47-45(57-48(39)40)27-26-44-46(47)37-21-11-13-23-43(37)56-44)33-24-25-42-38(28-33)36-20-10-12-22-41(36)55(42)35-18-8-3-9-19-35;1-41(2)42(3,4)47-43(46-41)32-24-26(23-31-39-37(48-40(31)32)21-20-36-38(39)29-15-9-11-17-35(29)45-36)25-18-19-34-30(22-25)28-14-8-10-16-33(28)44(34)27-12-6-5-7-13-27;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-30H;5-24H,1-4H3;1-10H.

What are the key properties of 2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole?

2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole has a molecular weight of 1656.21 g/mol, XLogP of 28.78, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,6-diphenyl-1,3,5-triazine;3-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]-9-phenylcarbazole;9-phenyl-3-[16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole is sourced from PubChem (CID 159497049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).