CID 174018061

C60H42BN2S — CID 174018061

IUPAC—
SMILESCc1ccccc1-c1cc(-c2ccc3ccccc3c2Nc2ccc(-c3ccccc3)cc2)c2c(c1)N(c1ccc(-c3ccccc3)cc1C)c1cc3sc4ccccc4c3cc1[B]2
InChIInChI=1S/C60H42BN2S/c1-38-15-9-11-21-47(38)45-34-52(50-31-27-43-20-10-12-22-48(43)60(50)62-46-29-25-42(26-30-46)40-16-5-3-6-17-40)59-56(35-45)63(54-32-28-44(33-39(54)2)41-18-7-4-8-19-41)55-37-58-51(36-53(55)61-59)49-23-13-14-24-57(49)64-58/h3-37,62H,1-2H3
InChIKeyPRJUSKKKIYMJAW-UHFFFAOYSA-N
MW833.89 g/mol
LogP15.67
Rot. Bonds7

About CID 174018061

CID 174018061 (PubChem CID 174018061) has the molecular formula C60H42BN2S and a molecular weight of 833.89 g/mol.

Molecular Properties

Compound NameCID 174018061
PubChem CID174018061
Molecular FormulaC60H42BN2S
Molecular Weight833.89 g/mol
Exact Mass833.32
IUPAC Name—
SMILESCc1ccccc1-c1cc(-c2ccc3ccccc3c2Nc2ccc(-c3ccccc3)cc2)c2c(c1)N(c1ccc(-c3ccccc3)cc1C)c1cc3sc4ccccc4c3cc1[B]2
InChIInChI=1S/C60H42BN2S/c1-38-15-9-11-21-47(38)45-34-52(50-31-27-43-20-10-12-22-48(43)60(50)62-46-29-25-42(26-30-46)40-16-5-3-6-17-40)59-56(35-45)63(54-32-28-44(33-39(54)2)41-18-7-4-8-19-41)55-37-58-51(36-53(55)61-59)49-23-13-14-24-57(49)64-58/h3-37,62H,1-2H3
InChIKeyPRJUSKKKIYMJAW-UHFFFAOYSA-N
XLogP15.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.89
LogP ≤ 515.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174018064
CID 174018064
CID 174016268
CID 174016268
CID 174016747
CID 174016747
CID 174018047
CID 174018047
1,1'-biphenyl;4-naphthalen-2-yl-N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 142405945
CID 174132991
CID 174132991
CID 174018606
CID 174018606
CID 174132427
CID 174132427
CID 174018434
CID 174018434
N-(4-naphthalen-1-ylphenyl)dibenzothiophen-2-amine;N-(3-phenylphenyl)dibenzothiophen-2-amine;N-(4-phenylphenyl)dibenzothiophen-2-amine;N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 164973575
9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(2-methylphenyl)carbazole
CID 155232386
CID 174127377
CID 174127377

Frequently Asked Questions

What is the IUPAC name of CID 174018061?
The IUPAC name of CID 174018061 (CID 174018061) is not available.
What is the SMILES notation for CID 174018061?
The canonical SMILES for CID 174018061 is Cc1ccccc1-c1cc(-c2ccc3ccccc3c2Nc2ccc(-c3ccccc3)cc2)c2c(c1)N(c1ccc(-c3ccccc3)cc1C)c1cc3sc4ccccc4c3cc1[B]2.
What is the InChIKey of CID 174018061?
The InChIKey is PRJUSKKKIYMJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42BN2S/c1-38-15-9-11-21-47(38)45-34-52(50-31-27-43-20-10-12-22-48(43)60(50)62-46-29-25-42(26-30-46)40-16-5-3-6-17-40)59-56(35-45)63(54-32-28-44(33-39(54)2)41-18-7-4-8-19-41)55-37-58-51(36-53(55)61-59)49-23-13-14-24-57(49)64-58/h3-37,62H,1-2H3.
What are the key properties of CID 174018061?
CID 174018061 has a molecular weight of 833.89 g/mol, XLogP of 15.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018061 is sourced from PubChem (CID 174018061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).