4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran

C44H26O — CID 118520836

IUPAC4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran
SMILESc1ccc2c(c1)ccc1cc(-c3ccc4ccc5c6cc(-c7cccc8c7oc7ccccc78)ccc6ccc5c4c3)ccc12
InChIInChI=1S/C44H26O/c1-2-7-34-27(6-1)13-16-32-24-30(20-21-35(32)34)31-15-12-28-18-23-38-37(41(28)25-31)22-19-29-14-17-33(26-42(29)38)36-9-5-10-40-39-8-3-4-11-43(39)45-44(36)40/h1-26H
InChIKeyKSPSVPVHVNGVHL-UHFFFAOYSA-N
MW570.69 g/mol
LogP12.69
Rot. Bonds2

About 4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran

4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran (PubChem CID 118520836) has the molecular formula C44H26O and a molecular weight of 570.69 g/mol. Its IUPAC name is 4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran.

Molecular Properties

Compound Name4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran
PubChem CID118520836
Molecular FormulaC44H26O
Molecular Weight570.69 g/mol
Exact Mass570.20
IUPAC Name4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran
SMILESc1ccc2c(c1)ccc1cc(-c3ccc4ccc5c6cc(-c7cccc8c7oc7ccccc78)ccc6ccc5c4c3)ccc12
InChIInChI=1S/C44H26O/c1-2-7-34-27(6-1)13-16-32-24-30(20-21-35(32)34)31-15-12-28-18-23-38-37(41(28)25-31)22-19-29-14-17-33(26-42(29)38)36-9-5-10-40-39-8-3-4-11-43(39)45-44(36)40/h1-26H
InChIKeyKSPSVPVHVNGVHL-UHFFFAOYSA-N
XLogP12.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 512.69
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

N-(4-dibenzofuran-4-ylphenyl)-4-phenanthren-2-ylaniline
CID 139544912
2-chrysen-2-yl-4-dibenzofuran-4-yl-6-naphthalen-1-yl-1,3,5-triazine
CID 170131612
4-(3-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
CID 58323221
4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran
CID 158579416
4-[4-(2,10-dinaphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 58323570
4-[4-(10-phenanthren-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 58194573
9-naphthalen-1-yl-10-[4-(6-phenylnaphthalen-2-yl)phenyl]anthracene;9-[6-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-10-phenylanthracene;4-(10-phenylanthracen-9-yl)dibenzofuran;4-[3-[5-(10-phenylanthracen-9-yl)naphthalen-2-yl]phenyl]dibenzofuran
CID 165012926
N-(4-dibenzofuran-4-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 142614641
4-[4-[6-(4-phenylphenyl)naphthalen-2-yl]phenyl]dibenzofuran
CID 170289932
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline
CID 137392933
10-[3-[3-(6-dibenzofuran-4-ylnaphthalen-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063662
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-naphthalen-2-ylphenyl)phenyl]phenanthren-3-amine
CID 155119902

Frequently Asked Questions

What is the IUPAC name of 4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran?
The IUPAC name of 4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran (CID 118520836) is 4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran.
What is the SMILES notation for 4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran?
The canonical SMILES for 4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran is c1ccc2c(c1)ccc1cc(-c3ccc4ccc5c6cc(-c7cccc8c7oc7ccccc78)ccc6ccc5c4c3)ccc12.
What is the InChIKey of 4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran?
The InChIKey is KSPSVPVHVNGVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O/c1-2-7-34-27(6-1)13-16-32-24-30(20-21-35(32)34)31-15-12-28-18-23-38-37(41(28)25-31)22-19-29-14-17-33(26-42(29)38)36-9-5-10-40-39-8-3-4-11-43(39)45-44(36)40/h1-26H.
What are the key properties of 4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran?
4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran has a molecular weight of 570.69 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran is sourced from PubChem (CID 118520836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).