CID 177063294

C43H22B10N2 — CID 177063294

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c3c4c([B])c([B])c([B])c([B])c4n(-c4ccc(-c5ccccc5)cc4)c3c([B])c([B])c1n2C(/C=C(\C=C)c1ccccc1)=C/C
InChIInChI=1S/C43H22B10N2/c1-3-20(21-11-7-5-8-12-21)19-24(4-2)54-40-26(28-30(44)32(46)34(48)36(50)42(28)54)27-29-31(45)33(47)35(49)37(51)43(29)55(41(27)39(53)38(40)52)25-17-15-23(16-18-25)22-13-9-6-10-14-22/h3-19H,1H2,2H3/b20-19+,24-4+
InChIKeyMDRSSNZCPFDSTO-BBTAZAQRSA-N
MW674.78 g/mol
LogP-0.37
Rot. Bonds6

About CID 177063294

CID 177063294 (PubChem CID 177063294) has the molecular formula C43H22B10N2 and a molecular weight of 674.78 g/mol.

Molecular Properties

Compound NameCID 177063294
PubChem CID177063294
Molecular FormulaC43H22B10N2
Molecular Weight674.78 g/mol
Exact Mass676.27
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c3c4c([B])c([B])c([B])c([B])c4n(-c4ccc(-c5ccccc5)cc4)c3c([B])c([B])c1n2C(/C=C(\C=C)c1ccccc1)=C/C
InChIInChI=1S/C43H22B10N2/c1-3-20(21-11-7-5-8-12-21)19-24(4-2)54-40-26(28-30(44)32(46)34(48)36(50)42(28)54)27-29-31(45)33(47)35(49)37(51)43(29)55(41(27)39(53)38(40)52)25-17-15-23(16-18-25)22-13-9-6-10-14-22/h3-19H,1H2,2H3/b20-19+,24-4+
InChIKeyMDRSSNZCPFDSTO-BBTAZAQRSA-N
XLogP-0.37
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.78
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 155119518
CID 174095915
CID 174095915
CID 174095785
CID 174095785
CID 174096689
CID 174096689
CID 174096001
CID 174096001
3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 142521124
CID 174096536
CID 174096536
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline
CID 170050294
3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 171812828
CID 174101919
CID 174101919
CID 174095857
CID 174095857
10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole
CID 144788535

Frequently Asked Questions

What is the IUPAC name of CID 177063294?
The IUPAC name of CID 177063294 (CID 177063294) is not available.
What is the SMILES notation for CID 177063294?
The canonical SMILES for CID 177063294 is [B]c1c([B])c([B])c2c(c1[B])c1c3c4c([B])c([B])c([B])c([B])c4n(-c4ccc(-c5ccccc5)cc4)c3c([B])c([B])c1n2C(/C=C(\C=C)c1ccccc1)=C/C.
What is the InChIKey of CID 177063294?
The InChIKey is MDRSSNZCPFDSTO-BBTAZAQRSA-N. The full InChI is InChI=1S/C43H22B10N2/c1-3-20(21-11-7-5-8-12-21)19-24(4-2)54-40-26(28-30(44)32(46)34(48)36(50)42(28)54)27-29-31(45)33(47)35(49)37(51)43(29)55(41(27)39(53)38(40)52)25-17-15-23(16-18-25)22-13-9-6-10-14-22/h3-19H,1H2,2H3/b20-19+,24-4+.
What are the key properties of CID 177063294?
CID 177063294 has a molecular weight of 674.78 g/mol, XLogP of -0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177063294 is sourced from PubChem (CID 177063294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).