10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole

C42H25NO — CID 171466925

IUPAC10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc6c7oc8ccccc8c7n(-c7ccccc7)c6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C42H25NO/c1-3-9-26(10-4-1)31-20-15-27-18-23-34-32(21-16-28-17-22-33(31)39(27)40(28)34)29-19-24-35-37(25-29)43(30-11-5-2-6-12-30)41-36-13-7-8-14-38(36)44-42(35)41/h1-25H
InChIKeyDNVYXKSSHGGPSW-UHFFFAOYSA-N
MW559.67 g/mol
LogP11.76
Rot. Bonds3

About 10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole

10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole (PubChem CID 171466925) has the molecular formula C42H25NO and a molecular weight of 559.67 g/mol. Its IUPAC name is 10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole.

Molecular Properties

Compound Name10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole
PubChem CID171466925
Molecular FormulaC42H25NO
Molecular Weight559.67 g/mol
Exact Mass559.19
IUPAC Name10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc6c7oc8ccccc8c7n(-c7ccccc7)c6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C42H25NO/c1-3-9-26(10-4-1)31-20-15-27-18-23-34-32(21-16-28-17-22-33(31)39(27)40(28)34)29-19-24-35-37(25-29)43(30-11-5-2-6-12-30)41-36-13-7-8-14-38(36)44-42(35)41/h1-25H
InChIKeyDNVYXKSSHGGPSW-UHFFFAOYSA-N
XLogP11.76
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 511.76
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-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 171575602
12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 176780527
12-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 176780567
9-phenyl-2-[6-(9-phenylcarbazol-2-yl)pyren-1-yl]carbazole
CID 139341260
17-(6-naphthalen-2-ylpyren-1-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 171575716
7-dibenzofuran-4-yl-10-phenyl-[1]benzofuro[3,2-b]indole
CID 164828575
7-(2-dibenzofuran-1-ylphenyl)-10-phenyl-[1]benzofuro[3,2-b]indole
CID 164828561
10-phenyl-9-[2-(9-phenylcarbazol-2-yl)phenyl]-[1]benzofuro[3,2-b]indole
CID 164828176
4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
CID 58273738
4-naphthalen-2-yl-1-(6-phenylpyren-1-yl)dibenzofuran
CID 174168113
6-dibenzofuran-4-yl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 145347631
8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 171575677

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole?
The IUPAC name of 10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole (CID 171466925) is 10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole.
What is the SMILES notation for 10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole?
The canonical SMILES for 10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole is c1ccc(-c2ccc3ccc4c(-c5ccc6c7oc8ccccc8c7n(-c7ccccc7)c6c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole?
The InChIKey is DNVYXKSSHGGPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NO/c1-3-9-26(10-4-1)31-20-15-27-18-23-34-32(21-16-28-17-22-33(31)39(27)40(28)34)29-19-24-35-37(25-29)43(30-11-5-2-6-12-30)41-36-13-7-8-14-38(36)44-42(35)41/h1-25H.
What are the key properties of 10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole?
10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole has a molecular weight of 559.67 g/mol, XLogP of 11.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole is sourced from PubChem (CID 171466925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).