2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine

C174H107BBrClN6O8 — CID 159567246

About 2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine

2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine (PubChem CID 159567246) has the molecular formula C174H107BBrClN6O8 and a molecular weight of 2535.97 g/mol. Its IUPAC name is 2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 159567246
• Molecular Formula: C174H107BBrClN6O8
• Molecular Weight: 2535.97 g/mol
• Exact Mass: 2532.71
• IUPAC Name: 2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine
• SMILES: Brc1cc(-c2cc3ccccc3c3c2oc2ccc4ccccc4c23)cc(-c2cc3ccccc3c3c2oc2ccc4ccccc4c23)c1.CC1(C)OB(c2cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)c3)n2)cc1
• InChI: InChI=1S/C61H35N3O2.C52H37BO4.C46H25BrO2.C15H10ClN3/c1-3-17-38(18-4-1)59-62-60(39-19-5-2-6-20-39)64-61(63-59)44-32-42(49-34-40-21-9-13-25-47(40)55-53-45-23-11-7-15-36(45)27-29-51(53)65-57(49)55)31-43(33-44)50-35-41-22-10-14-26-48(41)56-54-46-24-12-8-16-37(46)28-30-52(54)66-58(50)56;1-51(2)52(3,4)57-53(56-51)36-26-34(41-28-32-15-7-11-19-39(32)47-45-37-17-9-5-13-30(37)21-23-43(45)54-49(41)47)25-35(27-36)42-29-33-16-8-12-20-40(33)48-46-38-18-10-6-14-31(38)22-24-44(46)55-50(42)48;47-32-22-30(37-24-28-11-3-7-15-35(28)43-41-33-13-5-1-9-26(33)17-19-39(41)48-45(37)43)21-31(23-32)38-25-29-12-4-8-16-36(29)44-42-34-14-6-2-10-27(34)18-20-40(42)49-46(38)44;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-35H;5-29H,1-4H3;1-25H;1-10H
• InChIKey: MHIXVQFOTURCNS-UHFFFAOYSA-N
• XLogP: 48.40
• TPSA: 174.64 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2535.97
LogP ≤ 5	48.40
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-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine (CID 159567246) is 2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine is Brc1cc(-c2cc3ccccc3c3c2oc2ccc4ccccc4c23)cc(-c2cc3ccccc3c3c2oc2ccc4ccccc4c23)c1.CC1(C)OB(c2cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)c3)n2)cc1.

What is the InChIKey of 2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine?

The InChIKey is MHIXVQFOTURCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35N3O2.C52H37BO4.C46H25BrO2.C15H10ClN3/c1-3-17-38(18-4-1)59-62-60(39-19-5-2-6-20-39)64-61(63-59)44-32-42(49-34-40-21-9-13-25-47(40)55-53-45-23-11-7-15-36(45)27-29-51(53)65-57(49)55)31-43(33-44)50-35-41-22-10-14-26-48(41)56-54-46-24-12-8-16-37(46)28-30-52(54)66-58(50)56;1-51(2)52(3,4)57-53(56-51)36-26-34(41-28-32-15-7-11-19-39(32)47-45-37-17-9-5-13-30(37)21-23-43(45)54-49(41)47)25-35(27-36)42-29-33-16-8-12-20-40(33)48-46-38-18-10-6-14-31(38)22-24-44(46)55-50(42)48;47-32-22-30(37-24-28-11-3-7-15-35(28)43-41-33-13-5-1-9-26(33)17-19-39(41)48-45(37)43)21-31(23-32)38-25-29-12-4-8-16-36(29)44-42-34-14-6-2-10-27(34)18-20-40(42)49-46(38)44;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-35H;5-29H,1-4H3;1-25H;1-10H.

What are the key properties of 2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine?

2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine has a molecular weight of 2535.97 g/mol, XLogP of 48.40, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;10-[3-bromo-5-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 159567246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).