4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran

C56H32O — CID 170940134

IUPAC4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc(-c2ccc3cc4c(cc3c2)oc2c(-c3c5ccccc5cc5c3ccc3ccccc35)cc(-c3ccc5ccc6cccc7ccc3c5c67)cc24)cc1
InChIInChI=1S/C56H32O/c1-2-9-33(10-3-1)38-19-20-39-28-49-50-30-42(44-24-22-37-18-17-35-13-8-14-36-23-26-46(44)54(37)53(35)36)31-51(56(50)57-52(49)32-41(39)27-38)55-45-16-7-5-12-40(45)29-48-43-15-6-4-11-34(43)21-25-47(48)55/h1-32H
InChIKeyJBSVXILDSCMXSO-UHFFFAOYSA-N
MW720.87 g/mol
LogP16.10
Rot. Bonds3

About 4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran

4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran (PubChem CID 170940134) has the molecular formula C56H32O and a molecular weight of 720.87 g/mol. Its IUPAC name is 4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
PubChem CID170940134
Molecular FormulaC56H32O
Molecular Weight720.87 g/mol
Exact Mass720.25
IUPAC Name4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc(-c2ccc3cc4c(cc3c2)oc2c(-c3c5ccccc5cc5c3ccc3ccccc35)cc(-c3ccc5ccc6cccc7ccc3c5c67)cc24)cc1
InChIInChI=1S/C56H32O/c1-2-9-33(10-3-1)38-19-20-39-28-49-50-30-42(44-24-22-37-18-17-35-13-8-14-36-23-26-46(44)54(37)53(35)36)31-51(56(50)57-52(49)32-41(39)27-38)55-45-16-7-5-12-40(45)29-48-43-15-6-4-11-34(43)21-25-47(48)55/h1-32H
InChIKeyJBSVXILDSCMXSO-UHFFFAOYSA-N
XLogP16.10
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940124
4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940405
4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939783
2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940252
4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170940401
10-phenyl-7-pyren-1-ylbenzo[a]anthracene
CID 177078596
8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
CID 170939688
3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940363
7-(6-phenylpyren-2-yl)benzo[a]anthracene
CID 177078612
4-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
CID 130188810
2-(10-naphthalen-1-ylanthracen-9-yl)-4-(4-phenylnaphthalen-2-yl)dibenzofuran;2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-7-(6-phenylnaphthalen-2-yl)dibenzofuran
CID 158350567
4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940016

Frequently Asked Questions

What is the IUPAC name of 4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The IUPAC name of 4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran (CID 170940134) is 4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran is c1ccc(-c2ccc3cc4c(cc3c2)oc2c(-c3c5ccccc5cc5c3ccc3ccccc35)cc(-c3ccc5ccc6cccc7ccc3c5c67)cc24)cc1.
What is the InChIKey of 4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The InChIKey is JBSVXILDSCMXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32O/c1-2-9-33(10-3-1)38-19-20-39-28-49-50-30-42(44-24-22-37-18-17-35-13-8-14-36-23-26-46(44)54(37)53(35)36)31-51(56(50)57-52(49)32-41(39)27-38)55-45-16-7-5-12-40(45)29-48-43-15-6-4-11-34(43)21-25-47(48)55/h1-32H.
What are the key properties of 4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran has a molecular weight of 720.87 g/mol, XLogP of 16.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170940134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).