2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine

C35H26N3O+ — CID 140871062

IUPAC2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine
SMILESC[n+]1ccc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccc2c(c1)N(c1ccccn1)c1ccccc1O2
InChIInChI=1S/C35H26N3O/c1-37-22-20-28(27-16-14-26(15-17-27)25-9-3-2-4-10-25)23-31(37)29-18-19-34-32(24-29)38(35-13-7-8-21-36-35)30-11-5-6-12-33(30)39-34/h2-24H,1H3/q+1
InChIKeyQTIWHSJJOWRNKX-UHFFFAOYSA-N
MW504.61 g/mol
LogP8.48
Rot. Bonds4

About 2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine

2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine (PubChem CID 140871062) has the molecular formula C35H26N3O+ and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine.

Molecular Properties

Compound Name2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine
PubChem CID140871062
Molecular FormulaC35H26N3O+
Molecular Weight504.61 g/mol
Exact Mass504.21
IUPAC Name2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine
SMILESC[n+]1ccc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccc2c(c1)N(c1ccccn1)c1ccccc1O2
InChIInChI=1S/C35H26N3O/c1-37-22-20-28(27-16-14-26(15-17-27)25-9-3-2-4-10-25)23-31(37)29-18-19-34-32(24-29)38(35-13-7-8-21-36-35)30-11-5-6-12-33(30)39-34/h2-24H,1H3/q+1
InChIKeyQTIWHSJJOWRNKX-UHFFFAOYSA-N
XLogP8.48
TPSA29.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-[4-(2-phenoxazin-10-yl-4-pyridinyl)-2-pyridinyl]phenoxazine
CID 122433785
3,7-dimethyl-10-pyridin-2-ylphenoxazine;ethane
CID 91331015
[4-[4-[3-(6-phenoxazin-10-yl-3-pyridinyl)carbazol-9-yl]benzoyl]phenyl]-[4-[3-(6-phenoxazin-10-yl-3-pyridinyl)carbazol-9-yl]phenyl]methanone
CID 162785786
10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine
CID 147100386
10-[10-(3-phenylphenyl)phenanthro[9,10-b]pyrazin-7-yl]phenoxazine
CID 118912208
10-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenoxazine
CID 153460045
10-phenyl-3-[4-(3-phenylphenyl)phenyl]phenoxazine
CID 155186108
5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-phenylphenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 134552129
2-(9,9-dimethyl-10-phenylacridin-3-yl)-10-phenylphenoxazine
CID 146652293
11-phenyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140893612
2-isoquinolin-5-yl-10-phenylphenoxazine
CID 122435685
6-methyl-2-(2-phenylphenyl)-9-oxa-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59572790

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine?
The IUPAC name of 2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine (CID 140871062) is 2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine.
What is the SMILES notation for 2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine?
The canonical SMILES for 2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine is C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccc2c(c1)N(c1ccccn1)c1ccccc1O2.
What is the InChIKey of 2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine?
The InChIKey is QTIWHSJJOWRNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N3O/c1-37-22-20-28(27-16-14-26(15-17-27)25-9-3-2-4-10-25)23-31(37)29-18-19-34-32(24-29)38(35-13-7-8-21-36-35)30-11-5-6-12-33(30)39-34/h2-24H,1H3/q+1.
What are the key properties of 2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine?
2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine has a molecular weight of 504.61 g/mol, XLogP of 8.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-10-pyridin-2-ylphenoxazine is sourced from PubChem (CID 140871062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).