CID 174028643

C42H18B8O — CID 174028643

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3cccc(-c4ccc5oc6ccc7ccccc7c6c5c4)c3)c3c([B])c([B])c([B])c([B])c3c(-c3ccccc3)c2c1[B]
InChIInChI=1S/C42H18B8O/c43-35-31-28(20-8-2-1-3-9-20)32-34(38(46)42(50)40(48)36(32)44)29(33(31)37(45)41(49)39(35)47)23-11-6-10-21(17-23)22-14-15-26-25(18-22)30-24-12-5-4-7-19(24)13-16-27(30)51-26/h1-18H
InChIKeyJBMSPDVCBIJWMQ-UHFFFAOYSA-N
MW625.10 g/mol
LogP2.40
Rot. Bonds3

About CID 174028643

CID 174028643 (PubChem CID 174028643) has the molecular formula C42H18B8O and a molecular weight of 625.10 g/mol.

Molecular Properties

Compound NameCID 174028643
PubChem CID174028643
Molecular FormulaC42H18B8O
Molecular Weight625.10 g/mol
Exact Mass626.21
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3cccc(-c4ccc5oc6ccc7ccccc7c6c5c4)c3)c3c([B])c([B])c([B])c([B])c3c(-c3ccccc3)c2c1[B]
InChIInChI=1S/C42H18B8O/c43-35-31-28(20-8-2-1-3-9-20)32-34(38(46)42(50)40(48)36(32)44)29(33(31)37(45)41(49)39(35)47)23-11-6-10-21(17-23)22-14-15-26-25(18-22)30-24-12-5-4-7-19(24)13-16-27(30)51-26/h1-18H
InChIKeyJBMSPDVCBIJWMQ-UHFFFAOYSA-N
XLogP2.40
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.10
LogP ≤ 52.40
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 174034888
CID 174034888
10-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 88568907
CID 168994111
CID 168994111
CID 174010366
CID 174010366
10-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran;10-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran;10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran;10-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 163827411
10-(2-naphthalen-1-yl-10-phenylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 166587818
CID 174034833
CID 174034833
10-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 154595990
10-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 153473544
10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
CID 153473732
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine
CID 154613999
CID 168993874
CID 168993874

Frequently Asked Questions

What is the IUPAC name of CID 174028643?
The IUPAC name of CID 174028643 (CID 174028643) is not available.
What is the SMILES notation for CID 174028643?
The canonical SMILES for CID 174028643 is [B]c1c([B])c([B])c2c(-c3cccc(-c4ccc5oc6ccc7ccccc7c6c5c4)c3)c3c([B])c([B])c([B])c([B])c3c(-c3ccccc3)c2c1[B].
What is the InChIKey of CID 174028643?
The InChIKey is JBMSPDVCBIJWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18B8O/c43-35-31-28(20-8-2-1-3-9-20)32-34(38(46)42(50)40(48)36(32)44)29(33(31)37(45)41(49)39(35)47)23-11-6-10-21(17-23)22-14-15-26-25(18-22)30-24-12-5-4-7-19(24)13-16-27(30)51-26/h1-18H.
What are the key properties of CID 174028643?
CID 174028643 has a molecular weight of 625.10 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174028643 is sourced from PubChem (CID 174028643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).