CID 174140589

C48H25B5O — CID 174140589

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3ccc(-c4ccc5oc6ccccc6c5c4-c4cccc5ccccc45)cc3)c3ccccc23)c([B])c1[B]
InChIInChI=1S/C48H25B5O/c49-44-43(45(50)47(52)48(53)46(44)51)41-34-15-5-3-13-32(34)39(33-14-4-6-16-35(33)41)28-22-20-27(21-23-28)30-24-25-38-42(36-17-7-8-19-37(36)54-38)40(30)31-18-9-11-26-10-1-2-12-29(26)31/h1-25H
InChIKeyDBWKBUMBDLISJJ-UHFFFAOYSA-N
MW671.79 g/mol
LogP7.68
Rot. Bonds4

About CID 174140589

CID 174140589 (PubChem CID 174140589) has the molecular formula C48H25B5O and a molecular weight of 671.79 g/mol.

Molecular Properties

Compound NameCID 174140589
PubChem CID174140589
Molecular FormulaC48H25B5O
Molecular Weight671.79 g/mol
Exact Mass672.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3ccc(-c4ccc5oc6ccccc6c5c4-c4cccc5ccccc45)cc3)c3ccccc23)c([B])c1[B]
InChIInChI=1S/C48H25B5O/c49-44-43(45(50)47(52)48(53)46(44)51)41-34-15-5-3-13-32(34)39(33-14-4-6-16-35(33)41)28-22-20-27(21-23-28)30-24-25-38-42(36-17-7-8-19-37(36)54-38)40(30)31-18-9-11-26-10-1-2-12-29(26)31/h1-25H
InChIKeyDBWKBUMBDLISJJ-UHFFFAOYSA-N
XLogP7.68
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.79
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2-phenylphenyl)dibenzofuran
CID 165169897
17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,14-dioxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130185281
11-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122426995
2-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58536122
CID 174010366
CID 174010366
2-dibenzofuran-3-yl-1-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 134164786
2-dibenzofuran-1-yl-1-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 134164781
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 58151301
CID 174010361
CID 174010361
14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130189452
16-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122415767
CID 174071627
CID 174071627

Frequently Asked Questions

What is the IUPAC name of CID 174140589?
The IUPAC name of CID 174140589 (CID 174140589) is not available.
What is the SMILES notation for CID 174140589?
The canonical SMILES for CID 174140589 is [B]c1c([B])c([B])c(-c2c3ccccc3c(-c3ccc(-c4ccc5oc6ccccc6c5c4-c4cccc5ccccc45)cc3)c3ccccc23)c([B])c1[B].
What is the InChIKey of CID 174140589?
The InChIKey is DBWKBUMBDLISJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25B5O/c49-44-43(45(50)47(52)48(53)46(44)51)41-34-15-5-3-13-32(34)39(33-14-4-6-16-35(33)41)28-22-20-27(21-23-28)30-24-25-38-42(36-17-7-8-19-37(36)54-38)40(30)31-18-9-11-26-10-1-2-12-29(26)31/h1-25H.
What are the key properties of CID 174140589?
CID 174140589 has a molecular weight of 671.79 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174140589 is sourced from PubChem (CID 174140589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).