CID 174135522

C58H31B8NO — CID 174135522

IUPAC—
SMILES[B]c1c([B])c(N(c2cccc(-c3cccc4oc5c6ccccc6ccc5c34)c2)c2c([B])c([B])c(-c3cccc(-c4ccccc4)c3)c([B])c2[B])c([B])c([B])c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C58H31B8NO/c59-48-45(36-26-24-34(25-27-36)32-12-3-1-4-13-32)49(60)53(64)56(52(48)63)67(57-54(65)50(61)46(51(62)55(57)66)39-19-9-17-37(30-39)33-14-5-2-6-15-33)40-20-10-18-38(31-40)41-22-11-23-44-47(41)43-29-28-35-16-7-8-21-42(35)58(43)68-44/h1-31H
InChIKeyKBNKVPSTMCQVPT-UHFFFAOYSA-N
MW844.39 g/mol
LogP6.89
Rot. Bonds8

About CID 174135522

CID 174135522 (PubChem CID 174135522) has the molecular formula C58H31B8NO and a molecular weight of 844.39 g/mol.

Molecular Properties

Compound NameCID 174135522
PubChem CID174135522
Molecular FormulaC58H31B8NO
Molecular Weight844.39 g/mol
Exact Mass845.32
IUPAC Name—
SMILES[B]c1c([B])c(N(c2cccc(-c3cccc4oc5c6ccccc6ccc5c34)c2)c2c([B])c([B])c(-c3cccc(-c4ccccc4)c3)c([B])c2[B])c([B])c([B])c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C58H31B8NO/c59-48-45(36-26-24-34(25-27-36)32-12-3-1-4-13-32)49(60)53(64)56(52(48)63)67(57-54(65)50(61)46(51(62)55(57)66)39-19-9-17-37(30-39)33-14-5-2-6-15-33)40-20-10-18-38(31-40)41-22-11-23-44-47(41)43-29-28-35-16-7-8-21-42(35)58(43)68-44/h1-31H
InChIKeyKBNKVPSTMCQVPT-UHFFFAOYSA-N
XLogP6.89
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.39
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174135569
CID 174135569
CID 174135430
CID 174135430
CID 174135555
CID 174135555
3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166939687
N-[4-(3,5-diphenylphenyl)phenyl]-3-naphthalen-2-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)aniline
CID 166939002
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 166939006
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-2-amine
CID 170272481
N-[4-(3,5-diphenylphenyl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 167331271
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenylphenyl)phenanthren-1-amine
CID 166939869
N-[3-(8-phenylnaphthalen-1-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738106
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-3-phenylaniline
CID 167329469
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 163507198

Frequently Asked Questions

What is the IUPAC name of CID 174135522?
The IUPAC name of CID 174135522 (CID 174135522) is not available.
What is the SMILES notation for CID 174135522?
The canonical SMILES for CID 174135522 is [B]c1c([B])c(N(c2cccc(-c3cccc4oc5c6ccccc6ccc5c34)c2)c2c([B])c([B])c(-c3cccc(-c4ccccc4)c3)c([B])c2[B])c([B])c([B])c1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 174135522?
The InChIKey is KBNKVPSTMCQVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H31B8NO/c59-48-45(36-26-24-34(25-27-36)32-12-3-1-4-13-32)49(60)53(64)56(52(48)63)67(57-54(65)50(61)46(51(62)55(57)66)39-19-9-17-37(30-39)33-14-5-2-6-15-33)40-20-10-18-38(31-40)41-22-11-23-44-47(41)43-29-28-35-16-7-8-21-42(35)58(43)68-44/h1-31H.
What are the key properties of CID 174135522?
CID 174135522 has a molecular weight of 844.39 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174135522 is sourced from PubChem (CID 174135522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).