2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline

C40H30N6 — CID 118603248

IUPAC2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline
SMILESCc1nc2c(ccc3c2ccc2c(-c4cccc(-c5cncnc5)c4)c(C)c(C)nc23)c(-c2cccc(-c3cncnc3)c2)c1C
InChIInChI=1S/C40H30N6/c1-23-25(3)45-39-33-12-14-36-38(30-10-6-8-28(16-30)32-19-43-22-44-20-32)24(2)26(4)46-40(36)34(33)11-13-35(39)37(23)29-9-5-7-27(15-29)31-17-41-21-42-18-31/h5-22H,1-4H3
InChIKeyKNMUYKBJRBHOMR-UHFFFAOYSA-N
MW594.72 g/mol
LogP9.42
Rot. Bonds4

About 2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline

2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline (PubChem CID 118603248) has the molecular formula C40H30N6 and a molecular weight of 594.72 g/mol. Its IUPAC name is 2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline.

Molecular Properties

Compound Name2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline
PubChem CID118603248
Molecular FormulaC40H30N6
Molecular Weight594.72 g/mol
Exact Mass594.25
IUPAC Name2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline
SMILESCc1nc2c(ccc3c2ccc2c(-c4cccc(-c5cncnc5)c4)c(C)c(C)nc23)c(-c2cccc(-c3cncnc3)c2)c1C
InChIInChI=1S/C40H30N6/c1-23-25(3)45-39-33-12-14-36-38(30-10-6-8-28(16-30)32-19-43-22-44-20-32)24(2)26(4)46-40(36)34(33)11-13-35(39)37(23)29-9-5-7-27(15-29)31-17-41-21-42-18-31/h5-22H,1-4H3
InChIKeyKNMUYKBJRBHOMR-UHFFFAOYSA-N
XLogP9.42
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline?
The IUPAC name of 2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline (CID 118603248) is 2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline.
What is the SMILES notation for 2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline?
The canonical SMILES for 2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline is Cc1nc2c(ccc3c2ccc2c(-c4cccc(-c5cncnc5)c4)c(C)c(C)nc23)c(-c2cccc(-c3cncnc3)c2)c1C.
What is the InChIKey of 2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline?
The InChIKey is KNMUYKBJRBHOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N6/c1-23-25(3)45-39-33-12-14-36-38(30-10-6-8-28(16-30)32-19-43-22-44-20-32)24(2)26(4)46-40(36)34(33)11-13-35(39)37(23)29-9-5-7-27(15-29)31-17-41-21-42-18-31/h5-22H,1-4H3.
What are the key properties of 2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline?
2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline has a molecular weight of 594.72 g/mol, XLogP of 9.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,9-tetramethyl-1,7-bis(3-pyrimidin-5-ylphenyl)quinolino[8,7-h]quinoline is sourced from PubChem (CID 118603248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).