CID 174034839

C50H22B8O — CID 174034839

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3ccc4oc5c6ccccc6ccc5c4c3)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2c1[B]
InChIInChI=1S/C50H22B8O/c51-42-38-36(25-15-13-24(14-16-25)33-21-26-8-2-3-9-28(26)30-11-5-6-12-31(30)33)39-41(45(54)49(58)47(56)43(39)52)37(40(38)44(53)48(57)46(42)55)27-18-20-35-34(22-27)32-19-17-23-7-1-4-10-29(23)50(32)59-35/h1-22H
InChIKeyXJQWHKDSEORGJR-UHFFFAOYSA-N
MW725.22 g/mol
LogP4.70
Rot. Bonds3

About CID 174034839

CID 174034839 (PubChem CID 174034839) has the molecular formula C50H22B8O and a molecular weight of 725.22 g/mol.

Molecular Properties

Compound NameCID 174034839
PubChem CID174034839
Molecular FormulaC50H22B8O
Molecular Weight725.22 g/mol
Exact Mass726.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3ccc4oc5c6ccccc6ccc5c4c3)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2c1[B]
InChIInChI=1S/C50H22B8O/c51-42-38-36(25-15-13-24(14-16-25)33-21-26-8-2-3-9-28(26)30-11-5-6-12-31(30)33)39-41(45(54)49(58)47(56)43(39)52)37(40(38)44(53)48(57)46(42)55)27-18-20-35-34(22-27)32-19-17-23-7-1-4-10-29(23)50(32)59-35/h1-22H
InChIKeyXJQWHKDSEORGJR-UHFFFAOYSA-N
XLogP4.70
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.22
LogP ≤ 54.70
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 174034833
CID 174034833
8-(10-benzo[g]phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 170679872
N-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 167277148
8-(10-phenanthren-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran;8-(10-phenanthren-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran;8-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran;8-(10-phenanthren-4-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 159303798
CID 174010361
CID 174010361
8-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
CID 170374689
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-8-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 174273290
2-[8-(10-naphtho[1,2-b][1]benzofuran-8-ylanthracen-9-yl)dibenzothiophen-4-yl]-8-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 175611464
CID 174076533
CID 174076533
8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 153473773
8-(10-naphthalen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 90433778
CID 174028643
CID 174028643

Frequently Asked Questions

What is the IUPAC name of CID 174034839?
The IUPAC name of CID 174034839 (CID 174034839) is not available.
What is the SMILES notation for CID 174034839?
The canonical SMILES for CID 174034839 is [B]c1c([B])c([B])c2c(-c3ccc4oc5c6ccccc6ccc5c4c3)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2c1[B].
What is the InChIKey of CID 174034839?
The InChIKey is XJQWHKDSEORGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H22B8O/c51-42-38-36(25-15-13-24(14-16-25)33-21-26-8-2-3-9-28(26)30-11-5-6-12-31(30)33)39-41(45(54)49(58)47(56)43(39)52)37(40(38)44(53)48(57)46(42)55)27-18-20-35-34(22-27)32-19-17-23-7-1-4-10-29(23)50(32)59-35/h1-22H.
What are the key properties of CID 174034839?
CID 174034839 has a molecular weight of 725.22 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174034839 is sourced from PubChem (CID 174034839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).