3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran

C60H34O — CID 170940363

IUPAC3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1cc(-c2ccc(-c4c5ccccc5cc5c4ccc4ccccc45)c4ccccc24)cc(-c2ccc4ccc5cccc6ccc2c4c56)c13
InChIInChI=1S/C60H34O/c1-2-12-40-33-55-54(30-39(40)11-1)60-53(48-25-23-38-21-20-36-14-9-15-37-24-27-49(48)58(38)57(36)37)32-42(34-56(60)61-55)44-28-29-50(47-19-8-7-18-46(44)47)59-45-17-6-4-13-41(45)31-52-43-16-5-3-10-35(43)22-26-51(52)59/h1-34H
InChIKeyUAGZJRCUDSSMOJ-UHFFFAOYSA-N
MW770.93 g/mol
LogP17.25
Rot. Bonds3

About 3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran

3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran (PubChem CID 170940363) has the molecular formula C60H34O and a molecular weight of 770.93 g/mol. Its IUPAC name is 3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
PubChem CID170940363
Molecular FormulaC60H34O
Molecular Weight770.93 g/mol
Exact Mass770.26
IUPAC Name3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1cc(-c2ccc(-c4c5ccccc5cc5c4ccc4ccccc45)c4ccccc24)cc(-c2ccc4ccc5cccc6ccc2c4c56)c13
InChIInChI=1S/C60H34O/c1-2-12-40-33-55-54(30-39(40)11-1)60-53(48-25-23-38-21-20-36-14-9-15-37-24-27-49(48)58(38)57(36)37)32-42(34-56(60)61-55)44-28-29-50(47-19-8-7-18-46(44)47)59-45-17-6-4-13-41(45)31-52-43-16-5-3-10-35(43)22-26-51(52)59/h1-34H
InChIKeyUAGZJRCUDSSMOJ-UHFFFAOYSA-N
XLogP17.25
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.93
LogP ≤ 517.25
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

1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939782
3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939800
4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170940401
4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940134
9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940344
6,8-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 170939933
2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940252
4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939783
10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940124
3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran
CID 122426333
10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940386
21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene
CID 164721198

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The IUPAC name of 3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran (CID 170940363) is 3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran is c1ccc2cc3c(cc2c1)oc1cc(-c2ccc(-c4c5ccccc5cc5c4ccc4ccccc45)c4ccccc24)cc(-c2ccc4ccc5cccc6ccc2c4c56)c13.
What is the InChIKey of 3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The InChIKey is UAGZJRCUDSSMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34O/c1-2-12-40-33-55-54(30-39(40)11-1)60-53(48-25-23-38-21-20-36-14-9-15-37-24-27-49(48)58(38)57(36)37)32-42(34-56(60)61-55)44-28-29-50(47-19-8-7-18-46(44)47)59-45-17-6-4-13-41(45)31-52-43-16-5-3-10-35(43)22-26-51(52)59/h1-34H.
What are the key properties of 3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran has a molecular weight of 770.93 g/mol, XLogP of 17.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170940363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).