CID 174018434

C61H43BN3S — CID 174018434

IUPAC—
SMILESCc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2[B]c2c(-c3ccccc3Nc3cccc(-c4ccccc4)c3)cc3c(sc4ccccc43)c21
InChIInChI=1S/C61H43BN3S/c1-41-37-45(43-21-8-3-9-22-43)33-35-56(41)65-57-36-34-49(64(47-25-10-4-11-26-47)48-27-12-5-13-28-48)39-54(57)62-59-52(40-53-51-30-15-17-32-58(51)66-61(53)60(59)65)50-29-14-16-31-55(50)63-46-24-18-23-44(38-46)42-19-6-2-7-20-42/h2-40,63H,1H3
InChIKeyCNFRPXIFZMYFEN-UHFFFAOYSA-N
MW860.92 g/mol
LogP16.02
Rot. Bonds9

About CID 174018434

CID 174018434 (PubChem CID 174018434) has the molecular formula C61H43BN3S and a molecular weight of 860.92 g/mol.

Molecular Properties

Compound NameCID 174018434
PubChem CID174018434
Molecular FormulaC61H43BN3S
Molecular Weight860.92 g/mol
Exact Mass860.33
IUPAC Name—
SMILESCc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2[B]c2c(-c3ccccc3Nc3cccc(-c4ccccc4)c3)cc3c(sc4ccccc43)c21
InChIInChI=1S/C61H43BN3S/c1-41-37-45(43-21-8-3-9-22-43)33-35-56(41)65-57-36-34-49(64(47-25-10-4-11-26-47)48-27-12-5-13-28-48)39-54(57)62-59-52(40-53-51-30-15-17-32-58(51)66-61(53)60(59)65)50-29-14-16-31-55(50)63-46-24-18-23-44(38-46)42-19-6-2-7-20-42/h2-40,63H,1H3
InChIKeyCNFRPXIFZMYFEN-UHFFFAOYSA-N
XLogP16.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.92
LogP ≤ 516.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174133064
CID 174018470
CID 174018470
N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 147227535
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 121261297
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine
CID 176851299
N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383274
CID 174147504
CID 174147504

Frequently Asked Questions

What is the IUPAC name of CID 174018434?
The IUPAC name of CID 174018434 (CID 174018434) is not available.
What is the SMILES notation for CID 174018434?
The canonical SMILES for CID 174018434 is Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2[B]c2c(-c3ccccc3Nc3cccc(-c4ccccc4)c3)cc3c(sc4ccccc43)c21.
What is the InChIKey of CID 174018434?
The InChIKey is CNFRPXIFZMYFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43BN3S/c1-41-37-45(43-21-8-3-9-22-43)33-35-56(41)65-57-36-34-49(64(47-25-10-4-11-26-47)48-27-12-5-13-28-48)39-54(57)62-59-52(40-53-51-30-15-17-32-58(51)66-61(53)60(59)65)50-29-14-16-31-55(50)63-46-24-18-23-44(38-46)42-19-6-2-7-20-42/h2-40,63H,1H3.
What are the key properties of CID 174018434?
CID 174018434 has a molecular weight of 860.92 g/mol, XLogP of 16.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018434 is sourced from PubChem (CID 174018434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).