1-phenyl-3-pyren-2-yltriphenylene

C40H24 — CID 165375580

IUPAC1-phenyl-3-pyren-2-yltriphenylene
SMILESc1ccc(-c2cc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C40H24/c1-2-9-25(10-3-1)36-23-31(24-37-34-15-5-4-13-32(34)33-14-6-7-16-35(33)40(36)37)30-21-28-19-17-26-11-8-12-27-18-20-29(22-30)39(28)38(26)27/h1-24H
InChIKeyQJHWRUPXICOGGZ-UHFFFAOYSA-N
MW504.63 g/mol
LogP11.38
Rot. Bonds2

About 1-phenyl-3-pyren-2-yltriphenylene

1-phenyl-3-pyren-2-yltriphenylene (PubChem CID 165375580) has the molecular formula C40H24 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-phenyl-3-pyren-2-yltriphenylene.

Molecular Properties

Compound Name1-phenyl-3-pyren-2-yltriphenylene
PubChem CID165375580
Molecular FormulaC40H24
Molecular Weight504.63 g/mol
Exact Mass504.19
IUPAC Name1-phenyl-3-pyren-2-yltriphenylene
SMILESc1ccc(-c2cc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C40H24/c1-2-9-25(10-3-1)36-23-31(24-37-34-15-5-4-13-32(34)33-14-6-7-16-35(33)40(36)37)30-21-28-19-17-26-11-8-12-27-18-20-29(22-30)39(28)38(26)27/h1-24H
InChIKeyQJHWRUPXICOGGZ-UHFFFAOYSA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016
2,8-diphenylperylene
CID 59642615
4-[4-(10-phenylanthracen-9-yl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167412773
4-phenanthren-9-ylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167410426
4-(10-phenylanthracen-9-yl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167412900
2-[2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 167413166
2-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167410521
1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene
CID 169303179
2-pyren-1-ylperylene
CID 91500760
4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2,6-diphenylpyrimidine
CID 167412739
2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 167412222
10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629422

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-pyren-2-yltriphenylene?
The IUPAC name of 1-phenyl-3-pyren-2-yltriphenylene (CID 165375580) is 1-phenyl-3-pyren-2-yltriphenylene.
What is the SMILES notation for 1-phenyl-3-pyren-2-yltriphenylene?
The canonical SMILES for 1-phenyl-3-pyren-2-yltriphenylene is c1ccc(-c2cc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc3c4ccccc4c4ccccc4c23)cc1.
What is the InChIKey of 1-phenyl-3-pyren-2-yltriphenylene?
The InChIKey is QJHWRUPXICOGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24/c1-2-9-25(10-3-1)36-23-31(24-37-34-15-5-4-13-32(34)33-14-6-7-16-35(33)40(36)37)30-21-28-19-17-26-11-8-12-27-18-20-29(22-30)39(28)38(26)27/h1-24H.
What are the key properties of 1-phenyl-3-pyren-2-yltriphenylene?
1-phenyl-3-pyren-2-yltriphenylene has a molecular weight of 504.63 g/mol, XLogP of 11.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-pyren-2-yltriphenylene is sourced from PubChem (CID 165375580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).