CID 174017372

C61H42BN2 — CID 174017372

IUPAC—
SMILESCC1(C)c2ccccc2-c2cc(-c3c4c(cc5ccccc35)-n3c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)cc(c53)[B]4)c(Nc3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C61H42BN2/c1-61(2)52-25-15-14-24-47(52)48-36-51(55(37-53(48)61)63-45-29-26-41(27-30-45)38-16-6-3-7-17-38)58-46-23-13-12-22-43(46)35-57-59(58)62-54-34-44(40-20-10-5-11-21-40)33-50-49-32-42(39-18-8-4-9-19-39)28-31-56(49)64(57)60(50)54/h3-37,63H,1-2H3
InChIKeyXTJLCAQIMYZDQN-UHFFFAOYSA-N
MW813.83 g/mol
LogP14.62
Rot. Bonds6

About CID 174017372

CID 174017372 (PubChem CID 174017372) has the molecular formula C61H42BN2 and a molecular weight of 813.83 g/mol.

Molecular Properties

Compound NameCID 174017372
PubChem CID174017372
Molecular FormulaC61H42BN2
Molecular Weight813.83 g/mol
Exact Mass813.34
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2cc(-c3c4c(cc5ccccc35)-n3c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)cc(c53)[B]4)c(Nc3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C61H42BN2/c1-61(2)52-25-15-14-24-47(52)48-36-51(55(37-53(48)61)63-45-29-26-41(27-30-45)38-16-6-3-7-17-38)58-46-23-13-12-22-43(46)35-57-59(58)62-54-34-44(40-20-10-5-11-21-40)33-50-49-32-42(39-18-8-4-9-19-39)28-31-56(49)64(57)60(50)54/h3-37,63H,1-2H3
InChIKeyXTJLCAQIMYZDQN-UHFFFAOYSA-N
XLogP14.62
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.83
LogP ≤ 514.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174017886
CID 174114373
CID 174114373
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CID 174127386
CID 174132926
CID 174132926
CID 174017872
CID 174017872
CID 174127382
CID 174127382
N-[4-(4-carbazol-9-ylnaphthalen-2-yl)phenyl]-9,9-dimethylfluoren-1-amine
CID 139568438
10,10-dimethyl-16-(3-phenyl-5-triphenylen-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 160900630
CID 174127370
CID 174127370
CID 174016389
CID 174016389
CID 174119428
CID 174119428
16-(9,9-dimethyl-7-phenylfluoren-2-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 123570677

Frequently Asked Questions

What is the IUPAC name of CID 174017372?
The IUPAC name of CID 174017372 (CID 174017372) is not available.
What is the SMILES notation for CID 174017372?
The canonical SMILES for CID 174017372 is CC1(C)c2ccccc2-c2cc(-c3c4c(cc5ccccc35)-n3c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)cc(c53)[B]4)c(Nc3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of CID 174017372?
The InChIKey is XTJLCAQIMYZDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42BN2/c1-61(2)52-25-15-14-24-47(52)48-36-51(55(37-53(48)61)63-45-29-26-41(27-30-45)38-16-6-3-7-17-38)58-46-23-13-12-22-43(46)35-57-59(58)62-54-34-44(40-20-10-5-11-21-40)33-50-49-32-42(39-18-8-4-9-19-39)28-31-56(49)64(57)60(50)54/h3-37,63H,1-2H3.
What are the key properties of CID 174017372?
CID 174017372 has a molecular weight of 813.83 g/mol, XLogP of 14.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017372 is sourced from PubChem (CID 174017372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).