5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline

C75H45N13 — CID 153466323

IUPAC5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)nc(-c5cc(-c6cc7cccnc7c7ncccc67)cc(-c6cc7cccnc7c7ncccc67)c5)n4)cc3)n2)cc1
InChIInChI=1S/C75H45N13/c1-5-17-46(18-6-1)67-80-68(47-19-7-2-8-20-47)83-71(82-67)50-29-33-52(34-30-50)73-86-74(53-35-31-51(32-36-53)72-84-69(48-21-9-3-10-22-48)81-70(85-72)49-23-11-4-12-24-49)88-75(87-73)58-42-56(61-44-54-25-13-37-76-63(54)65-59(61)27-15-39-78-65)41-57(43-58)62-45-55-26-14-38-77-64(55)66-60(62)28-16-40-79-66/h1-45H
InChIKeyYQWOCAKRNLUDCD-UHFFFAOYSA-N
MW1128.28 g/mol
LogP16.77
Rot. Bonds11

About 5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline

5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline (PubChem CID 153466323) has the molecular formula C75H45N13 and a molecular weight of 1128.28 g/mol. Its IUPAC name is 5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
PubChem CID153466323
Molecular FormulaC75H45N13
Molecular Weight1128.28 g/mol
Exact Mass1127.39
IUPAC Name5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)nc(-c5cc(-c6cc7cccnc7c7ncccc67)cc(-c6cc7cccnc7c7ncccc67)c5)n4)cc3)n2)cc1
InChIInChI=1S/C75H45N13/c1-5-17-46(18-6-1)67-80-68(47-19-7-2-8-20-47)83-71(82-67)50-29-33-52(34-30-50)73-86-74(53-35-31-51(32-36-53)72-84-69(48-21-9-3-10-22-48)81-70(85-72)49-23-11-4-12-24-49)88-75(87-73)58-42-56(61-44-54-25-13-37-76-63(54)65-59(61)27-15-39-78-65)41-57(43-58)62-45-55-26-14-38-77-64(55)66-60(62)28-16-40-79-66/h1-45H
InChIKeyYQWOCAKRNLUDCD-UHFFFAOYSA-N
XLogP16.77
TPSA167.57 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.28
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline with MolForge

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Related Compounds

5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline
CID 153466085
5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 153466098
5-[3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-2-ylphenyl]-1,10-phenanthroline
CID 158941030
5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 153466118
5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 159356699
6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[h]quinoline
CID 152931593
6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[h]quinoline
CID 148799721
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 137472837
5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 121460993
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-2-ylphenyl]-1,10-phenanthroline
CID 129201375
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline
CID 142752631
6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[h]quinoline
CID 149456781

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline (CID 153466323) is 5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)nc(-c5cc(-c6cc7cccnc7c7ncccc67)cc(-c6cc7cccnc7c7ncccc67)c5)n4)cc3)n2)cc1.
What is the InChIKey of 5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
The InChIKey is YQWOCAKRNLUDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H45N13/c1-5-17-46(18-6-1)67-80-68(47-19-7-2-8-20-47)83-71(82-67)50-29-33-52(34-30-50)73-86-74(53-35-31-51(32-36-53)72-84-69(48-21-9-3-10-22-48)81-70(85-72)49-23-11-4-12-24-49)88-75(87-73)58-42-56(61-44-54-25-13-37-76-63(54)65-59(61)27-15-39-78-65)41-57(43-58)62-45-55-26-14-38-77-64(55)66-60(62)28-16-40-79-66/h1-45H.
What are the key properties of 5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline has a molecular weight of 1128.28 g/mol, XLogP of 16.77, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 153466323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).