4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine

C75H53N3 — CID 167363865

IUPAC4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
SMILESC1=C(c2ccccc2)CC(c2ccccc2)C=C1c1cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)nc(-c2cccc(-c3c(-c4ccccc4)c(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)c2)n1
InChIInChI=1S/C75H53N3/c1-9-26-52(27-10-1)62-45-63(53-28-11-2-12-29-53)48-66(47-62)68-51-69(67-49-64(54-30-13-3-14-31-54)46-65(50-67)55-32-15-4-16-33-55)77-75(76-68)61-43-25-42-60(44-61)70-71(56-34-17-5-18-35-56)73(58-38-21-7-22-39-58)78-74(59-40-23-8-24-41-59)72(70)57-36-19-6-20-37-57/h1-45,47-51,64H,46H2
InChIKeyNQIUDRVFCIVMKE-UHFFFAOYSA-N
MW996.27 g/mol
LogP19.53
Rot. Bonds12

About 4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine

4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine (PubChem CID 167363865) has the molecular formula C75H53N3 and a molecular weight of 996.27 g/mol. Its IUPAC name is 4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
PubChem CID167363865
Molecular FormulaC75H53N3
Molecular Weight996.27 g/mol
Exact Mass995.42
IUPAC Name4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
SMILESC1=C(c2ccccc2)CC(c2ccccc2)C=C1c1cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)nc(-c2cccc(-c3c(-c4ccccc4)c(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)c2)n1
InChIInChI=1S/C75H53N3/c1-9-26-52(27-10-1)62-45-63(53-28-11-2-12-29-53)48-66(47-62)68-51-69(67-49-64(54-30-13-3-14-31-54)46-65(50-67)55-32-15-4-16-33-55)77-75(76-68)61-43-25-42-60(44-61)70-71(56-34-17-5-18-35-56)73(58-38-21-7-22-39-58)78-74(59-40-23-8-24-41-59)72(70)57-36-19-6-20-37-57/h1-45,47-51,64H,46H2
InChIKeyNQIUDRVFCIVMKE-UHFFFAOYSA-N
XLogP19.53
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.27
LogP ≤ 519.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-bis(3-phenylphenyl)-6-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363684
4,6-diphenyl-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363817
4,6-bis(4-phenylphenyl)-2-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
CID 167363690
2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
CID 167363729
4,6-bis(4-phenylphenyl)-2-[3-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
CID 167363662
4,6-bis(3-phenylphenyl)-2-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
CID 167363784
2-(3,5-diphenylphenyl)-4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363657
4-phenyl-2-(4-phenylphenyl)-6-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
CID 167363809
1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline
CID 146332269
2-(3,5-diphenylphenyl)-4-phenyl-6-[3-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 167363792
4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 167363721
2-phenyl-4-(3-phenylphenyl)-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,3,5-triazine
CID 167363777

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine?
The IUPAC name of 4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine (CID 167363865) is 4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine.
What is the SMILES notation for 4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine?
The canonical SMILES for 4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine is C1=C(c2ccccc2)CC(c2ccccc2)C=C1c1cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)nc(-c2cccc(-c3c(-c4ccccc4)c(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)c2)n1.
What is the InChIKey of 4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine?
The InChIKey is NQIUDRVFCIVMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H53N3/c1-9-26-52(27-10-1)62-45-63(53-28-11-2-12-29-53)48-66(47-62)68-51-69(67-49-64(54-30-13-3-14-31-54)46-65(50-67)55-32-15-4-16-33-55)77-75(76-68)61-43-25-42-60(44-61)70-71(56-34-17-5-18-35-56)73(58-38-21-7-22-39-58)78-74(59-40-23-8-24-41-59)72(70)57-36-19-6-20-37-57/h1-45,47-51,64H,46H2.
What are the key properties of 4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine?
4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine has a molecular weight of 996.27 g/mol, XLogP of 19.53, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine is sourced from PubChem (CID 167363865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).