CID 174077116

C43H45BN — CID 174077116

IUPAC—
SMILESCCC1[B]c2c(cc(C)cc2-c2cccc3c(C)c(-c4ccccc4C4CC4)[nH]c23)C(/C(C)=C(\C)C2=C(C)CCC=C2)=C\C=C1
InChIInChI=1S/C43H45BN/c1-7-32-15-12-19-34(29(5)28(4)33-16-9-8-14-27(33)3)39-24-26(2)25-40(41(39)44-32)38-21-13-20-35-30(6)42(45-43(35)38)37-18-11-10-17-36(37)31-22-23-31/h9-13,15-21,24-25,31-32,45H,7-8,14,22-23H2,1-6H3/b15-12?,29-28+,34-19-
InChIKeyLAMDMSKLFDQDFR-JVGMHVJGSA-N
MW586.65 g/mol
LogP11.48
Rot. Bonds6

About CID 174077116

CID 174077116 (PubChem CID 174077116) has the molecular formula C43H45BN and a molecular weight of 586.65 g/mol.

Molecular Properties

Compound NameCID 174077116
PubChem CID174077116
Molecular FormulaC43H45BN
Molecular Weight586.65 g/mol
Exact Mass586.36
IUPAC Name—
SMILESCCC1[B]c2c(cc(C)cc2-c2cccc3c(C)c(-c4ccccc4C4CC4)[nH]c23)C(/C(C)=C(\C)C2=C(C)CCC=C2)=C\C=C1
InChIInChI=1S/C43H45BN/c1-7-32-15-12-19-34(29(5)28(4)33-16-9-8-14-27(33)3)39-24-26(2)25-40(41(39)44-32)38-21-13-20-35-30(6)42(45-43(35)38)37-18-11-10-17-36(37)31-22-23-31/h9-13,15-21,24-25,31-32,45H,7-8,14,22-23H2,1-6H3/b15-12?,29-28+,34-19-
InChIKeyLAMDMSKLFDQDFR-JVGMHVJGSA-N
XLogP11.48
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7H-Dibenzo(c,g)carbazole
CID 9134
2,3-diphenyl-1H-indole
CID 77020
Benzo[a]carbazole
CID 9196
3-tert-butyl-9H-carbazole
CID 12117342
6,11-Dihydro-5H-benzo(a)carbazole
CID 297591
1-Methyl-carbazole
CID 23011
1,2:7,8-Dibenzocarbazole
CID 9200
7H-Benzo[c]carbazole
CID 67459
2,3,4,11-tetrahydro-1H-benzo[a]carbazole
CID 11593764
8,9,10,11-Tetrahydro-7h-benzo[c]carbazole
CID 268511
1,3-diphenyl-4,5,6,7-tetrahydro-2H-isoindole
CID 9881981
1,4-Dimethylcarbazole
CID 96998

Frequently Asked Questions

What is the IUPAC name of CID 174077116?
The IUPAC name of CID 174077116 (CID 174077116) is not available.
What is the SMILES notation for CID 174077116?
The canonical SMILES for CID 174077116 is CCC1[B]c2c(cc(C)cc2-c2cccc3c(C)c(-c4ccccc4C4CC4)[nH]c23)C(/C(C)=C(\C)C2=C(C)CCC=C2)=C\C=C1.
What is the InChIKey of CID 174077116?
The InChIKey is LAMDMSKLFDQDFR-JVGMHVJGSA-N. The full InChI is InChI=1S/C43H45BN/c1-7-32-15-12-19-34(29(5)28(4)33-16-9-8-14-27(33)3)39-24-26(2)25-40(41(39)44-32)38-21-13-20-35-30(6)42(45-43(35)38)37-18-11-10-17-36(37)31-22-23-31/h9-13,15-21,24-25,31-32,45H,7-8,14,22-23H2,1-6H3/b15-12?,29-28+,34-19-.
What are the key properties of CID 174077116?
CID 174077116 has a molecular weight of 586.65 g/mol, XLogP of 11.48, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174077116 is sourced from PubChem (CID 174077116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).