4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine

C56H46N4 — CID 90293334

IUPAC4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine
SMILESCc1ccccc1-c1ccnc(-c2cc(-c3ccccc3C(C)C)c3ccc4c(-c5ccccc5C(C)C)cc(-c5nccc(-c6ccccc6C)n5)c5ccc2c3c54)n1
InChIInChI=1S/C56H46N4/c1-33(2)37-17-11-13-21-41(37)47-31-49(55-57-29-27-51(59-55)39-19-9-7-15-35(39)5)45-25-26-46-50(56-58-30-28-52(60-56)40-20-10-8-16-36(40)6)32-48(42-22-14-12-18-38(42)34(3)4)44-24-23-43(47)53(45)54(44)46/h7-34H,1-6H3
InChIKeyGIVWAJNKILGBGR-UHFFFAOYSA-N
MW775.01 g/mol
LogP15.03
Rot. Bonds8

About 4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine

4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine (PubChem CID 90293334) has the molecular formula C56H46N4 and a molecular weight of 775.01 g/mol. Its IUPAC name is 4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine
PubChem CID90293334
Molecular FormulaC56H46N4
Molecular Weight775.01 g/mol
Exact Mass774.37
IUPAC Name4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine
SMILESCc1ccccc1-c1ccnc(-c2cc(-c3ccccc3C(C)C)c3ccc4c(-c5ccccc5C(C)C)cc(-c5nccc(-c6ccccc6C)n5)c5ccc2c3c54)n1
InChIInChI=1S/C56H46N4/c1-33(2)37-17-11-13-21-41(37)47-31-49(55-57-29-27-51(59-55)39-19-9-7-15-35(39)5)45-25-26-46-50(56-58-30-28-52(60-56)40-20-10-8-16-36(40)6)32-48(42-22-14-12-18-38(42)34(3)4)44-24-23-43(47)53(45)54(44)46/h7-34H,1-6H3
InChIKeyGIVWAJNKILGBGR-UHFFFAOYSA-N
XLogP15.03
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine?
The IUPAC name of 4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine (CID 90293334) is 4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine.
What is the SMILES notation for 4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine?
The canonical SMILES for 4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine is Cc1ccccc1-c1ccnc(-c2cc(-c3ccccc3C(C)C)c3ccc4c(-c5ccccc5C(C)C)cc(-c5nccc(-c6ccccc6C)n5)c5ccc2c3c54)n1.
What is the InChIKey of 4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine?
The InChIKey is GIVWAJNKILGBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N4/c1-33(2)37-17-11-13-21-41(37)47-31-49(55-57-29-27-51(59-55)39-19-9-7-15-35(39)5)45-25-26-46-50(56-58-30-28-52(60-56)40-20-10-8-16-36(40)6)32-48(42-22-14-12-18-38(42)34(3)4)44-24-23-43(47)53(45)54(44)46/h7-34H,1-6H3.
What are the key properties of 4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine?
4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine has a molecular weight of 775.01 g/mol, XLogP of 15.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine is sourced from PubChem (CID 90293334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).