4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran

C50H28O — CID 170940016

IUPAC4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1c(-c2ccc4c(ccc5ccc6ccccc6c54)c2)ccc(-c2ccc4ccc5cccc6ccc2c4c56)c13
InChIInChI=1S/C50H28O/c1-2-8-35-28-45-44(27-34(35)7-1)49-43(41-22-18-33-15-14-30-9-5-10-31-19-23-42(41)48(33)46(30)31)25-24-40(50(49)51-45)37-20-21-39-36(26-37)17-16-32-13-12-29-6-3-4-11-38(29)47(32)39/h1-28H
InChIKeyKZYOQABTYZANIJ-UHFFFAOYSA-N
MW644.77 g/mol
LogP14.43
Rot. Bonds2

About 4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran

4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran (PubChem CID 170940016) has the molecular formula C50H28O and a molecular weight of 644.77 g/mol. Its IUPAC name is 4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
PubChem CID170940016
Molecular FormulaC50H28O
Molecular Weight644.77 g/mol
Exact Mass644.21
IUPAC Name4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1c(-c2ccc4c(ccc5ccc6ccccc6c54)c2)ccc(-c2ccc4ccc5cccc6ccc2c4c56)c13
InChIInChI=1S/C50H28O/c1-2-8-35-28-45-44(27-34(35)7-1)49-43(41-22-18-33-15-14-30-9-5-10-31-19-23-42(41)48(33)46(30)31)25-24-40(50(49)51-45)37-20-21-39-36(26-37)17-16-32-13-12-29-6-3-4-11-38(29)47(32)39/h1-28H
InChIKeyKZYOQABTYZANIJ-UHFFFAOYSA-N
XLogP14.43
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 514.43
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-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170939934
4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940458
4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170940401
7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940159
4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940405
4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939967
4-naphthalen-2-yl-1-(6-phenylpyren-1-yl)dibenzofuran
CID 174168113
2-dibenzofuran-2-yl-8-pyren-1-yldibenzofuran;4-dibenzofuran-2-yl-1-pyren-1-yldibenzofuran;2-(4-pyren-1-ylnaphthalen-1-yl)dibenzofuran;2-(5-pyren-1-ylnaphthalen-1-yl)dibenzofuran;1-(3-pyren-1-ylphenyl)naphtho[2,3-b][1]benzofuran;7-(4-pyren-1-ylphenyl)naphtho[1,2-b][1]benzofuran
CID 160824717
7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran
CID 170939990
3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939800
2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 167403122
10-naphthalen-2-yl-4-phenyl-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940014

Frequently Asked Questions

What is the IUPAC name of 4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The IUPAC name of 4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran (CID 170940016) is 4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran is c1ccc2cc3c(cc2c1)oc1c(-c2ccc4c(ccc5ccc6ccccc6c54)c2)ccc(-c2ccc4ccc5cccc6ccc2c4c56)c13.
What is the InChIKey of 4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The InChIKey is KZYOQABTYZANIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28O/c1-2-8-35-28-45-44(27-34(35)7-1)49-43(41-22-18-33-15-14-30-9-5-10-31-19-23-42(41)48(33)46(30)31)25-24-40(50(49)51-45)37-20-21-39-36(26-37)17-16-32-13-12-29-6-3-4-11-38(29)47(32)39/h1-28H.
What are the key properties of 4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran has a molecular weight of 644.77 g/mol, XLogP of 14.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170940016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).