10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran

C62H36O — CID 170940124

IUPAC10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
SMILESc1ccc(-c2cccc3c2ccc2c4cc(-c5ccc6ccc7c(-c8ccccc8)ccc8ccc5c6c87)cc(-c5c6ccccc6cc6c5ccc5ccccc56)c4oc32)cc1
InChIInChI=1S/C62H36O/c1-3-12-37(13-4-1)44-20-11-21-53-49(44)32-33-54-56-35-43(47-28-24-41-25-30-50-46(38-14-5-2-6-15-38)27-23-40-26-31-51(47)59(41)58(40)50)36-57(62(56)63-61(53)54)60-48-19-10-8-17-42(48)34-55-45-18-9-7-16-39(45)22-29-52(55)60/h1-36H
InChIKeyOICIFZCLQADTKX-UHFFFAOYSA-N
MW796.97 g/mol
LogP17.76
Rot. Bonds4

About 10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran

10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran (PubChem CID 170940124) has the molecular formula C62H36O and a molecular weight of 796.97 g/mol. Its IUPAC name is 10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
PubChem CID170940124
Molecular FormulaC62H36O
Molecular Weight796.97 g/mol
Exact Mass796.28
IUPAC Name10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
SMILESc1ccc(-c2cccc3c2ccc2c4cc(-c5ccc6ccc7c(-c8ccccc8)ccc8ccc5c6c87)cc(-c5c6ccccc6cc6c5ccc5ccccc56)c4oc32)cc1
InChIInChI=1S/C62H36O/c1-3-12-37(13-4-1)44-20-11-21-53-49(44)32-33-54-56-35-43(47-28-24-41-25-30-50-46(38-14-5-2-6-15-38)27-23-40-26-31-51(47)59(41)58(40)50)36-57(62(56)63-61(53)54)60-48-19-10-8-17-42(48)34-55-45-18-9-7-16-39(45)22-29-52(55)60/h1-36H
InChIKeyOICIFZCLQADTKX-UHFFFAOYSA-N
XLogP17.76
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.97
LogP ≤ 517.76
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

8,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940136
4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940134
10-benzo[c]phenanthren-5-yl-4-phenyl-8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940382
10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940386
8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
CID 170939688
7-(6-phenylpyren-2-yl)benzo[a]anthracene
CID 177078612
7-(4-phenylbenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran
CID 177072224
4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170939803
3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940363
2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940252
10-phenyl-7-pyren-1-ylbenzo[a]anthracene
CID 177078596
4-phenyl-10-pyren-1-yl-7-(4-pyren-1-ylphenyl)naphtho[1,2-b][1]benzofuran
CID 170940335

Frequently Asked Questions

What is the IUPAC name of 10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran?
The IUPAC name of 10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran (CID 170940124) is 10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran is c1ccc(-c2cccc3c2ccc2c4cc(-c5ccc6ccc7c(-c8ccccc8)ccc8ccc5c6c87)cc(-c5c6ccccc6cc6c5ccc5ccccc56)c4oc32)cc1.
What is the InChIKey of 10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran?
The InChIKey is OICIFZCLQADTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36O/c1-3-12-37(13-4-1)44-20-11-21-53-49(44)32-33-54-56-35-43(47-28-24-41-25-30-50-46(38-14-5-2-6-15-38)27-23-40-26-31-51(47)59(41)58(40)50)36-57(62(56)63-61(53)54)60-48-19-10-8-17-42(48)34-55-45-18-9-7-16-39(45)22-29-52(55)60/h1-36H.
What are the key properties of 10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran?
10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran has a molecular weight of 796.97 g/mol, XLogP of 17.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170940124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).