2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole

C43H32N2 — CID 59736368

IUPAC2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5c6ccc(-c7ccccn7)cc6n(-c6ccccc6)c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C43H32N2/c1-43(2,3)32-23-30-13-12-27-14-18-34(37-21-17-31(24-32)41(30)42(27)37)28-15-19-35-36-20-16-29(38-11-7-8-22-44-38)26-40(36)45(39(35)25-28)33-9-5-4-6-10-33/h4-26H,1-3H3
InChIKeyDDTMUVYVKTXPNP-UHFFFAOYSA-N
MW576.74 g/mol
LogP11.71
Rot. Bonds3

About 2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole

2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole (PubChem CID 59736368) has the molecular formula C43H32N2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole
PubChem CID59736368
Molecular FormulaC43H32N2
Molecular Weight576.74 g/mol
Exact Mass576.26
IUPAC Name2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5c6ccc(-c7ccccn7)cc6n(-c6ccccc6)c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C43H32N2/c1-43(2,3)32-23-30-13-12-27-14-18-34(37-21-17-31(24-32)41(30)42(27)37)28-15-19-35-36-20-16-29(38-11-7-8-22-44-38)26-40(36)45(39(35)25-28)33-9-5-4-6-10-33/h4-26H,1-3H3
InChIKeyDDTMUVYVKTXPNP-UHFFFAOYSA-N
XLogP11.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 511.71
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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Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole?
The IUPAC name of 2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole (CID 59736368) is 2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole?
The canonical SMILES for 2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole is CC(C)(C)c1cc2ccc3ccc(-c4ccc5c6ccc(-c7ccccn7)cc6n(-c6ccccc6)c5c4)c4ccc(c1)c2c34.
What is the InChIKey of 2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole?
The InChIKey is DDTMUVYVKTXPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2/c1-43(2,3)32-23-30-13-12-27-14-18-34(37-21-17-31(24-32)41(30)42(27)37)28-15-19-35-36-20-16-29(38-11-7-8-22-44-38)26-40(36)45(39(35)25-28)33-9-5-4-6-10-33/h4-26H,1-3H3.
What are the key properties of 2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole?
2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole has a molecular weight of 576.74 g/mol, XLogP of 11.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole is sourced from PubChem (CID 59736368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).