11-methyl-8-pyren-1-ylbenzo[a]carbazole

C33H21N — CID 58410605

IUPAC11-methyl-8-pyren-1-ylbenzo[a]carbazole
SMILESCn1c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2c2ccc3ccccc3c21
InChIInChI=1S/C33H21N/c1-34-30-18-14-24(19-29(30)28-17-11-20-5-2-3-8-26(20)33(28)34)25-15-12-23-10-9-21-6-4-7-22-13-16-27(25)32(23)31(21)22/h2-19H,1H3
InChIKeySQIDNDSOKMPPQP-UHFFFAOYSA-N
MW431.54 g/mol
LogP9.05
Rot. Bonds1

About 11-methyl-8-pyren-1-ylbenzo[a]carbazole

11-methyl-8-pyren-1-ylbenzo[a]carbazole (PubChem CID 58410605) has the molecular formula C33H21N and a molecular weight of 431.54 g/mol. Its IUPAC name is 11-methyl-8-pyren-1-ylbenzo[a]carbazole.

Molecular Properties

Compound Name11-methyl-8-pyren-1-ylbenzo[a]carbazole
PubChem CID58410605
Molecular FormulaC33H21N
Molecular Weight431.54 g/mol
Exact Mass431.17
IUPAC Name11-methyl-8-pyren-1-ylbenzo[a]carbazole
SMILESCn1c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2c2ccc3ccccc3c21
InChIInChI=1S/C33H21N/c1-34-30-18-14-24(19-29(30)28-17-11-20-5-2-3-8-26(20)33(28)34)25-15-12-23-10-9-21-6-4-7-22-13-16-27(25)32(23)31(21)22/h2-19H,1H3
InChIKeySQIDNDSOKMPPQP-UHFFFAOYSA-N
XLogP9.05
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 11-methyl-8-pyren-1-ylbenzo[a]carbazole?
The IUPAC name of 11-methyl-8-pyren-1-ylbenzo[a]carbazole (CID 58410605) is 11-methyl-8-pyren-1-ylbenzo[a]carbazole.
What is the SMILES notation for 11-methyl-8-pyren-1-ylbenzo[a]carbazole?
The canonical SMILES for 11-methyl-8-pyren-1-ylbenzo[a]carbazole is Cn1c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2c2ccc3ccccc3c21.
What is the InChIKey of 11-methyl-8-pyren-1-ylbenzo[a]carbazole?
The InChIKey is SQIDNDSOKMPPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N/c1-34-30-18-14-24(19-29(30)28-17-11-20-5-2-3-8-26(20)33(28)34)25-15-12-23-10-9-21-6-4-7-22-13-16-27(25)32(23)31(21)22/h2-19H,1H3.
What are the key properties of 11-methyl-8-pyren-1-ylbenzo[a]carbazole?
11-methyl-8-pyren-1-ylbenzo[a]carbazole has a molecular weight of 431.54 g/mol, XLogP of 9.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-8-pyren-1-ylbenzo[a]carbazole is sourced from PubChem (CID 58410605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).