CID 174095785

C54H29B7N2 — CID 174095785

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3cccc(-c5ccccc5)c3n4-c3ccccc3-c3ccccc3)c([B])c([B])c1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H29B7N2/c55-45-42(46(56)50(60)53-43(45)44-47(57)48(58)49(59)51(61)54(44)62(53)35-26-23-31(24-27-35)30-13-4-1-5-14-30)34-25-28-41-39(29-34)38-21-12-20-37(33-17-8-3-9-18-33)52(38)63(41)40-22-11-10-19-36(40)32-15-6-2-7-16-32/h1-29H
InChIKeyYHCQHXWZYDDUMK-UHFFFAOYSA-N
MW781.52 g/mol
LogP6.11
Rot. Bonds6

About CID 174095785

CID 174095785 (PubChem CID 174095785) has the molecular formula C54H29B7N2 and a molecular weight of 781.52 g/mol.

Molecular Properties

Compound NameCID 174095785
PubChem CID174095785
Molecular FormulaC54H29B7N2
Molecular Weight781.52 g/mol
Exact Mass782.30
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3cccc(-c5ccccc5)c3n4-c3ccccc3-c3ccccc3)c([B])c([B])c1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H29B7N2/c55-45-42(46(56)50(60)53-43(45)44-47(57)48(58)49(59)51(61)54(44)62(53)35-26-23-31(24-27-35)30-13-4-1-5-14-30)34-25-28-41-39(29-34)38-21-12-20-37(33-17-8-3-9-18-33)52(38)63(41)40-22-11-10-19-36(40)32-15-6-2-7-16-32/h1-29H
InChIKeyYHCQHXWZYDDUMK-UHFFFAOYSA-N
XLogP6.11
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.52
LogP ≤ 56.11
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 174095973
CID 174095973
CID 174096011
CID 174096011
CID 174096227
CID 174096227
CID 174096232
CID 174096232
CID 174096468
CID 174096468
CID 174096001
CID 174096001
CID 174096976
CID 174096976
CID 174096068
CID 174096068
CID 174096536
CID 174096536
CID 174096689
CID 174096689
CID 174096171
CID 174096171
CID 174095799
CID 174095799

Frequently Asked Questions

What is the IUPAC name of CID 174095785?
The IUPAC name of CID 174095785 (CID 174095785) is not available.
What is the SMILES notation for CID 174095785?
The canonical SMILES for CID 174095785 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3cccc(-c5ccccc5)c3n4-c3ccccc3-c3ccccc3)c([B])c([B])c1n2-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 174095785?
The InChIKey is YHCQHXWZYDDUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29B7N2/c55-45-42(46(56)50(60)53-43(45)44-47(57)48(58)49(59)51(61)54(44)62(53)35-26-23-31(24-27-35)30-13-4-1-5-14-30)34-25-28-41-39(29-34)38-21-12-20-37(33-17-8-3-9-18-33)52(38)63(41)40-22-11-10-19-36(40)32-15-6-2-7-16-32/h1-29H.
What are the key properties of CID 174095785?
CID 174095785 has a molecular weight of 781.52 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174095785 is sourced from PubChem (CID 174095785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).