2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine

C55H35N5 — CID 135245605

IUPAC2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3cccc4ccccc34)nc(-c3ccc(-c4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C55H35N5/c1-4-18-37(19-5-1)48-35-49(45-30-16-24-36-17-10-11-25-42(36)45)57-52(56-48)41-33-31-38(32-34-41)50-46-28-14-12-26-43(46)44-27-13-15-29-47(44)51(50)55-59-53(39-20-6-2-7-21-39)58-54(60-55)40-22-8-3-9-23-40/h1-35H
InChIKeyDQJNCHBABDNJOK-UHFFFAOYSA-N
MW765.92 g/mol
LogP13.79
Rot. Bonds7

About 2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine

2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 135245605) has the molecular formula C55H35N5 and a molecular weight of 765.92 g/mol. Its IUPAC name is 2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID135245605
Molecular FormulaC55H35N5
Molecular Weight765.92 g/mol
Exact Mass765.29
IUPAC Name2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3cccc4ccccc34)nc(-c3ccc(-c4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C55H35N5/c1-4-18-37(19-5-1)48-35-49(45-30-16-24-36-17-10-11-25-42(36)45)57-52(56-48)41-33-31-38(32-34-41)50-46-28-14-12-26-43(46)44-27-13-15-29-47(44)51(50)55-59-53(39-20-6-2-7-21-39)58-54(60-55)40-22-8-3-9-23-40/h1-35H
InChIKeyDQJNCHBABDNJOK-UHFFFAOYSA-N
XLogP13.79
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.92
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252
4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 159653771
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
4-(4-bromophenyl)-6-naphthalen-1-yl-2-phenylpyrimidine
CID 58028637
4-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)-2,6-diphenylpyrimidine
CID 59722112
4-naphthalen-1-yl-2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-6-phenylpyrimidine
CID 130231665
4-[2-[2-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dinaphthalen-1-ylphenyl]phenyl]-2,6-diphenylpyrimidine
CID 170025705
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 145299161
4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 121431168
N-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 58028726
4-naphthalen-1-yl-6-[4-[2-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-2-phenylpyrimidine
CID 130392242
2-naphthalen-1-yl-4-phenyl-6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3,5-triazine
CID 146890499

Frequently Asked Questions

What is the IUPAC name of 2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine (CID 135245605) is 2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3cccc4ccccc34)nc(-c3ccc(-c4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc5c5ccccc45)cc3)n2)cc1.
What is the InChIKey of 2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is DQJNCHBABDNJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N5/c1-4-18-37(19-5-1)48-35-49(45-30-16-24-36-17-10-11-25-42(36)45)57-52(56-48)41-33-31-38(32-34-41)50-46-28-14-12-26-43(46)44-27-13-15-29-47(44)51(50)55-59-53(39-20-6-2-7-21-39)58-54(60-55)40-22-8-3-9-23-40/h1-35H.
What are the key properties of 2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine?
2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 765.92 g/mol, XLogP of 13.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 135245605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).