4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran

C66H38O — CID 170939803

IUPAC4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
SMILESc1ccc(-c2cccc3c2ccc2c3oc3c(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)ccc(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)c32)cc1
InChIInChI=1S/C66H38O/c1-4-11-39(12-5-1)46-17-10-18-57-49(46)35-38-59-64-56(50-29-21-44-23-31-52-47(40-13-6-2-7-14-40)27-19-42-25-33-54(50)62(44)60(42)52)36-37-58(66(64)67-65(57)59)51-30-22-45-24-32-53-48(41-15-8-3-9-16-41)28-20-43-26-34-55(51)63(45)61(43)53/h1-38H
InChIKeySCYRLBKKZNGMMC-UHFFFAOYSA-N
MW847.03 g/mol
LogP18.87
Rot. Bonds5

About 4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran

4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran (PubChem CID 170939803) has the molecular formula C66H38O and a molecular weight of 847.03 g/mol. Its IUPAC name is 4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
PubChem CID170939803
Molecular FormulaC66H38O
Molecular Weight847.03 g/mol
Exact Mass846.29
IUPAC Name4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
SMILESc1ccc(-c2cccc3c2ccc2c3oc3c(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)ccc(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)c32)cc1
InChIInChI=1S/C66H38O/c1-4-11-39(12-5-1)46-17-10-18-57-49(46)35-38-59-64-56(50-29-21-44-23-31-52-47(40-13-6-2-7-14-40)27-19-42-25-33-54(50)62(44)60(42)52)36-37-58(66(64)67-65(57)59)51-30-22-45-24-32-53-48(41-15-8-3-9-16-41)28-20-43-26-34-55(51)63(45)61(43)53/h1-38H
InChIKeySCYRLBKKZNGMMC-UHFFFAOYSA-N
XLogP18.87
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.03
LogP ≤ 518.87
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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Related Compounds

4-phenyl-10-pyren-1-yl-7-(4-pyren-1-ylphenyl)naphtho[1,2-b][1]benzofuran
CID 170940335
10-naphthalen-2-yl-4-phenyl-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940014
10-[4-(4-phenylnaphthalen-1-yl)phenyl]-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940190
7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
CID 170939904
7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 171575655
1-(8-naphthalen-1-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170658024
7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran
CID 170939990
1-[6-(3,5-diphenylphenyl)pyren-1-yl]-6-phenyldibenzofuran
CID 170150566
8,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940136
4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273601
10-naphtho[1,2-b][1]benzothiol-10-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940345
4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170939934

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran?
The IUPAC name of 4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran (CID 170939803) is 4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran is c1ccc(-c2cccc3c2ccc2c3oc3c(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)ccc(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)c32)cc1.
What is the InChIKey of 4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran?
The InChIKey is SCYRLBKKZNGMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38O/c1-4-11-39(12-5-1)46-17-10-18-57-49(46)35-38-59-64-56(50-29-21-44-23-31-52-47(40-13-6-2-7-14-40)27-19-42-25-33-54(50)62(44)60(42)52)36-37-58(66(64)67-65(57)59)51-30-22-45-24-32-53-48(41-15-8-3-9-16-41)28-20-43-26-34-55(51)63(45)61(43)53/h1-38H.
What are the key properties of 4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran?
4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran has a molecular weight of 847.03 g/mol, XLogP of 18.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170939803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).