2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C47H30BrN3 — CID 174264142

IUPAC2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESBrC12c3ccccc3C(c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)(c3ccccc31)c1ccccc12
InChIInChI=1S/C47H30BrN3/c48-47-40-20-10-7-17-37(40)46(38-18-8-11-21-41(38)47,39-19-9-12-22-42(39)47)45-50-43(35-27-23-33(24-28-35)31-13-3-1-4-14-31)49-44(51-45)36-29-25-34(26-30-36)32-15-5-2-6-16-32/h1-30H
InChIKeyTYTPJBVQNGLUBJ-UHFFFAOYSA-N
MW716.68 g/mol
LogP11.24
Rot. Bonds5

About 2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 174264142) has the molecular formula C47H30BrN3 and a molecular weight of 716.68 g/mol. Its IUPAC name is 2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID174264142
Molecular FormulaC47H30BrN3
Molecular Weight716.68 g/mol
Exact Mass715.16
IUPAC Name2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESBrC12c3ccccc3C(c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)(c3ccccc31)c1ccccc12
InChIInChI=1S/C47H30BrN3/c48-47-40-20-10-7-17-37(40)46(38-18-8-11-21-41(38)47,39-19-9-12-22-42(39)47)45-50-43(35-27-23-33(24-28-35)31-13-3-1-4-14-31)49-44(51-45)36-29-25-34(26-30-36)32-15-5-2-6-16-32/h1-30H
InChIKeyTYTPJBVQNGLUBJ-UHFFFAOYSA-N
XLogP11.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.68
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-bromo-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 139271713
2-(3,5-diphenylphenyl)-4-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]fluoren-9-yl]-6-phenyl-1,3,5-triazine
CID 170367767
2,4-diphenyl-6-(5-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine
CID 170722231
2,4-diphenyl-6-(4-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine
CID 170722181
CID 139521138
CID 139521138
2-phenyl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 139521231
2-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 139521317
2,4-diphenyl-6-[4-[4-(9-phenylthioxanthen-9-yl)phenyl]phenyl]-1,3,5-triazine
CID 146388529
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943296
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943623
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 174264142) is 2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine is BrC12c3ccccc3C(c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)(c3ccccc31)c1ccccc12.
What is the InChIKey of 2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is TYTPJBVQNGLUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30BrN3/c48-47-40-20-10-7-17-37(40)46(38-18-8-11-21-41(38)47,39-19-9-12-22-42(39)47)45-50-43(35-27-23-33(24-28-35)31-13-3-1-4-14-31)49-44(51-45)36-29-25-34(26-30-36)32-15-5-2-6-16-32/h1-30H.
What are the key properties of 2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 716.68 g/mol, XLogP of 11.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 174264142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).