4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine

C116H79ClN4 — CID 158308995

IUPAC4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
SMILESClc1nc(-c2ccccc2)cc(-c2cc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)cc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c2)n1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)c4)n3)cc2)cc1
InChIInChI=1S/C64H44N2.C52H35ClN2/c1-7-19-45(20-8-1)46-31-33-52(34-32-46)64-65-62(51-29-17-6-18-30-51)44-63(66-64)57-40-55(53-35-37-58(47-21-9-2-10-22-47)60(42-53)49-25-13-4-14-26-49)39-56(41-57)54-36-38-59(48-23-11-3-12-24-48)61(43-54)50-27-15-5-16-28-50;53-52-54-50(40-24-14-5-15-25-40)35-51(55-52)45-31-43(41-26-28-46(36-16-6-1-7-17-36)48(33-41)38-20-10-3-11-21-38)30-44(32-45)42-27-29-47(37-18-8-2-9-19-37)49(34-42)39-22-12-4-13-23-39/h1-44H;1-35H
InChIKeyGNLFFWCDVUOKFU-UHFFFAOYSA-N
MW1564.39 g/mol
LogP31.61
Rot. Bonds18

About 4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine

4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine (PubChem CID 158308995) has the molecular formula C116H79ClN4 and a molecular weight of 1564.39 g/mol. Its IUPAC name is 4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
PubChem CID158308995
Molecular FormulaC116H79ClN4
Molecular Weight1564.39 g/mol
Exact Mass1562.60
IUPAC Name4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
SMILESClc1nc(-c2ccccc2)cc(-c2cc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)cc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c2)n1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)c4)n3)cc2)cc1
InChIInChI=1S/C64H44N2.C52H35ClN2/c1-7-19-45(20-8-1)46-31-33-52(34-32-46)64-65-62(51-29-17-6-18-30-51)44-63(66-64)57-40-55(53-35-37-58(47-21-9-2-10-22-47)60(42-53)49-25-13-4-14-26-49)39-56(41-57)54-36-38-59(48-23-11-3-12-24-48)61(43-54)50-27-15-5-16-28-50;53-52-54-50(40-24-14-5-15-25-40)35-51(55-52)45-31-43(41-26-28-46(36-16-6-1-7-17-36)48(33-41)38-20-10-3-11-21-38)30-44(32-45)42-27-29-47(37-18-8-2-9-19-37)49(34-42)39-22-12-4-13-23-39/h1-44H;1-35H
InChIKeyGNLFFWCDVUOKFU-UHFFFAOYSA-N
XLogP31.61
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001564.39
LogP ≤ 531.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine with MolForge

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Related Compounds

2-[3-[4-[2-(3,4-diphenylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163549585
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 170032601
2-chloro-4-(2,4-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 123986773
2-[3-[3-(2,4-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171440358
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
2,4-diphenyl-6-[3-[3-[4-phenyl-3-(2-phenylphenyl)phenyl]phenyl]phenyl]pyrimidine
CID 121450646
2,4-diphenyl-6-[4-[3-[6-phenyl-2-[3-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-[3-[6-phenyl-2-[4-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 163852198
2-(3,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052309
2-(3,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052347
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
2-(2,5-diphenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171052509
1,2,4-triphenylbenzene;1,3,5-triphenylbenzene
CID 162004033

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine (CID 158308995) is 4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine is Clc1nc(-c2ccccc2)cc(-c2cc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)cc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c2)n1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)c4)n3)cc2)cc1.
What is the InChIKey of 4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine?
The InChIKey is GNLFFWCDVUOKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2.C52H35ClN2/c1-7-19-45(20-8-1)46-31-33-52(34-32-46)64-65-62(51-29-17-6-18-30-51)44-63(66-64)57-40-55(53-35-37-58(47-21-9-2-10-22-47)60(42-53)49-25-13-4-14-26-49)39-56(41-57)54-36-38-59(48-23-11-3-12-24-48)61(43-54)50-27-15-5-16-28-50;53-52-54-50(40-24-14-5-15-25-40)35-51(55-52)45-31-43(41-26-28-46(36-16-6-1-7-17-36)48(33-41)38-20-10-3-11-21-38)30-44(32-45)42-27-29-47(37-18-8-2-9-19-37)49(34-42)39-22-12-4-13-23-39/h1-44H;1-35H.
What are the key properties of 4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine?
4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine has a molecular weight of 1564.39 g/mol, XLogP of 31.61, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 158308995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).