12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole

C46H27NO — CID 176780527

IUPAC12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2ccc3ccc4c(-c5cccc(-n6c7ccccc7c7ccc8c9ccccc9oc8c76)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C46H27NO/c1-2-9-28(10-3-1)33-21-17-29-20-24-38-34(22-18-30-19-23-37(33)43(29)44(30)38)31-11-8-12-32(27-31)47-41-15-6-4-13-35(41)39-25-26-40-36-14-5-7-16-42(36)48-46(40)45(39)47/h1-27H
InChIKeyQUMRRTWVPNDXBU-UHFFFAOYSA-N
MW609.73 g/mol
LogP12.91
Rot. Bonds3

About 12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole

12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 176780527) has the molecular formula C46H27NO and a molecular weight of 609.73 g/mol. Its IUPAC name is 12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
PubChem CID176780527
Molecular FormulaC46H27NO
Molecular Weight609.73 g/mol
Exact Mass609.21
IUPAC Name12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2ccc3ccc4c(-c5cccc(-n6c7ccccc7c7ccc8c9ccccc9oc8c76)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C46H27NO/c1-2-9-28(10-3-1)33-21-17-29-20-24-38-34(22-18-30-19-23-37(33)43(29)44(30)38)31-11-8-12-32(27-31)47-41-15-6-4-13-35(41)39-25-26-40-36-14-5-7-16-42(36)48-46(40)45(39)47/h1-27H
InChIKeyQUMRRTWVPNDXBU-UHFFFAOYSA-N
XLogP12.91
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 512.91
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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Related Compounds

12-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 176780567
12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 171575602
10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole
CID 171466925
12-(5-phenylnaphthalen-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 118502601
12-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-a]carbazole
CID 122548581
9-[3-[6-(3-carbazol-9-ylphenyl)pyren-1-yl]phenyl]carbazole
CID 172537457
12-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510073
12-[3-[2,6-bis[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126630911
12-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163763332
12-(4-phenyldibenzofuran-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 171612107
12-[9-[3-(3-phenylphenyl)phenyl]dibenzofuran-3-yl]-[1]benzofuro[2,3-a]carbazole
CID 170277606
12-(3-dibenzofuran-4-yl-5-phenylphenyl)-[1]benzofuro[2,3-a]carbazole
CID 171612099

Frequently Asked Questions

What is the IUPAC name of 12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 176780527) is 12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2ccc3ccc4c(-c5cccc(-n6c7ccccc7c7ccc8c9ccccc9oc8c76)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is QUMRRTWVPNDXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27NO/c1-2-9-28(10-3-1)33-21-17-29-20-24-38-34(22-18-30-19-23-37(33)43(29)44(30)38)31-11-8-12-32(27-31)47-41-15-6-4-13-35(41)39-25-26-40-36-14-5-7-16-42(36)48-46(40)45(39)47/h1-27H.
What are the key properties of 12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 609.73 g/mol, XLogP of 12.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 176780527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).