CID 174034888

C48H22B8O — CID 174034888

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3cccc(-c4ccccc4)c3)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccc5oc6cc7ccccc7cc6c5c4)cc3)c2c1[B]
InChIInChI=1S/C48H22B8O/c49-41-37-35(25-15-13-24(14-16-25)29-17-18-33-31(21-29)32-20-27-9-4-5-10-28(27)22-34(32)57-33)38-40(44(52)48(56)46(54)42(38)50)36(39(37)43(51)47(55)45(41)53)30-12-6-11-26(19-30)23-7-2-1-3-8-23/h1-22H
InChIKeyJODXNIJTQCMSMF-UHFFFAOYSA-N
MW701.20 g/mol
LogP4.06
Rot. Bonds4

About CID 174034888

CID 174034888 (PubChem CID 174034888) has the molecular formula C48H22B8O and a molecular weight of 701.20 g/mol.

Molecular Properties

Compound NameCID 174034888
PubChem CID174034888
Molecular FormulaC48H22B8O
Molecular Weight701.20 g/mol
Exact Mass702.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3cccc(-c4ccccc4)c3)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccc5oc6cc7ccccc7cc6c5c4)cc3)c2c1[B]
InChIInChI=1S/C48H22B8O/c49-41-37-35(25-15-13-24(14-16-25)29-17-18-33-31(21-29)32-20-27-9-4-5-10-28(27)22-34(32)57-33)38-40(44(52)48(56)46(54)42(38)50)36(39(37)43(51)47(55)45(41)53)30-12-6-11-26(19-30)23-7-2-1-3-8-23/h1-22H
InChIKeyJODXNIJTQCMSMF-UHFFFAOYSA-N
XLogP4.06
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.20
LogP ≤ 54.06
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

CID 174034833
CID 174034833
CID 174028643
CID 174028643
2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 90433458
CID 168994111
CID 168994111
2-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 160681067
2-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 90433351
2-(3,10-diphenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 118402744
2-(1,2,3,4,5,6,7,8-octamethyl-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 167687087
2-[3-(5-phenylbenzo[k]fluoranthen-2-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 166019883
CID 165025337
CID 165025337
2-phenyl-9-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 146606986
CID 174010366
CID 174010366

Frequently Asked Questions

What is the IUPAC name of CID 174034888?
The IUPAC name of CID 174034888 (CID 174034888) is not available.
What is the SMILES notation for CID 174034888?
The canonical SMILES for CID 174034888 is [B]c1c([B])c([B])c2c(-c3cccc(-c4ccccc4)c3)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccc5oc6cc7ccccc7cc6c5c4)cc3)c2c1[B].
What is the InChIKey of CID 174034888?
The InChIKey is JODXNIJTQCMSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H22B8O/c49-41-37-35(25-15-13-24(14-16-25)29-17-18-33-31(21-29)32-20-27-9-4-5-10-28(27)22-34(32)57-33)38-40(44(52)48(56)46(54)42(38)50)36(39(37)43(51)47(55)45(41)53)30-12-6-11-26(19-30)23-7-2-1-3-8-23/h1-22H.
What are the key properties of CID 174034888?
CID 174034888 has a molecular weight of 701.20 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174034888 is sourced from PubChem (CID 174034888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).