4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine

C40H26N2 — CID 155140914

IUPAC4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)c5c6ccccc6c6ccccc6c5n4)cc3)cc2)cc1
InChIInChI=1S/C40H26N2/c1-3-11-27(12-4-1)28-19-21-29(22-20-28)30-23-25-32(26-24-30)40-41-38(31-13-5-2-6-14-31)37-35-17-9-7-15-33(35)34-16-8-10-18-36(34)39(37)42-40/h1-26H
InChIKeyANFKOGQXTIXWTF-UHFFFAOYSA-N
MW534.66 g/mol
LogP10.60
Rot. Bonds4

About 4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine

4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine (PubChem CID 155140914) has the molecular formula C40H26N2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine
PubChem CID155140914
Molecular FormulaC40H26N2
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC Name4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)c5c6ccccc6c6ccccc6c5n4)cc3)cc2)cc1
InChIInChI=1S/C40H26N2/c1-3-11-27(12-4-1)28-19-21-29(22-20-28)30-23-25-32(26-24-30)40-41-38(31-13-5-2-6-14-31)37-35-17-9-7-15-33(35)34-16-8-10-18-36(34)39(37)42-40/h1-26H
InChIKeyANFKOGQXTIXWTF-UHFFFAOYSA-N
XLogP10.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475328
21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474888
2-methyl-4-phenylphenanthro[9,10-d]pyrimidine
CID 140928944
5-phenyl-1,3-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline
CID 118529287
17-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;21-phenyl-17-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 165046558
22-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474980
22-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474995
8,10-diphenyl-2,4-bis(4-phenylphenyl)pyrimido[4,5-f]quinazoline;8-naphthalen-1-yl-2,4,10-triphenylpyrimido[4,5-f]quinazoline;2,4,8,10-tetraphenylpyrimido[4,5-f]quinazoline;4,8,10-triphenyl-2-(4-phenylphenyl)pyrimido[4,5-f]quinazoline
CID 159226043
2-phenyl-4-[4-[4-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489508
2-phenyl-4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489550
4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489670
6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[c]phenanthridine
CID 155792781

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine (CID 155140914) is 4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine is c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)c5c6ccccc6c6ccccc6c5n4)cc3)cc2)cc1.
What is the InChIKey of 4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine?
The InChIKey is ANFKOGQXTIXWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2/c1-3-11-27(12-4-1)28-19-21-29(22-20-28)30-23-25-32(26-24-30)40-41-38(31-13-5-2-6-14-31)37-35-17-9-7-15-33(35)34-16-8-10-18-36(34)39(37)42-40/h1-26H.
What are the key properties of 4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine?
4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine has a molecular weight of 534.66 g/mol, XLogP of 10.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine is sourced from PubChem (CID 155140914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).