CID 174072205

C40H36BN2 — CID 174072205

IUPAC—
SMILESCc1cc(N(c2ccccc2)c2ccccc2)cc(C)c1[B]c1c(C)cc(N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C40H36BN2/c1-29-25-37(42(33-17-9-5-10-18-33)34-19-11-6-12-20-34)26-30(2)39(29)41-40-31(3)27-38(28-32(40)4)43(35-21-13-7-14-22-35)36-23-15-8-16-24-36/h5-28H,1-4H3
InChIKeyJQSPINGIYVCXND-UHFFFAOYSA-N
MW555.55 g/mol
LogP9.51
Rot. Bonds8

About CID 174072205

CID 174072205 (PubChem CID 174072205) has the molecular formula C40H36BN2 and a molecular weight of 555.55 g/mol.

Molecular Properties

Compound NameCID 174072205
PubChem CID174072205
Molecular FormulaC40H36BN2
Molecular Weight555.55 g/mol
Exact Mass555.30
IUPAC Name—
SMILESCc1cc(N(c2ccccc2)c2ccccc2)cc(C)c1[B]c1c(C)cc(N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C40H36BN2/c1-29-25-37(42(33-17-9-5-10-18-33)34-19-11-6-12-20-34)26-30(2)39(29)41-40-31(3)27-38(28-32(40)4)43(35-21-13-7-14-22-35)36-23-15-8-16-24-36/h5-28H,1-4H3
InChIKeyJQSPINGIYVCXND-UHFFFAOYSA-N
XLogP9.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-N,N-diphenylaniline
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4-methyl-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenylnaphthalene-2,6-diamine
CID 71210599
N-[4-[4-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]phenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 137434908
3-N-[3-(N-[3-(N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 155054486
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
4-tert-butyl-N,N-diphenylaniline
CID 11312667
N,N-diphenylaniline;silane
CID 131739129
3-methyl-4-methylsulfanyl-N,N-diphenylaniline
CID 91304836
5-(4-methylphenyl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 121295814
4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 158926819
1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 4163727
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 58623553

Frequently Asked Questions

What is the IUPAC name of CID 174072205?
The IUPAC name of CID 174072205 (CID 174072205) is not available.
What is the SMILES notation for CID 174072205?
The canonical SMILES for CID 174072205 is Cc1cc(N(c2ccccc2)c2ccccc2)cc(C)c1[B]c1c(C)cc(N(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of CID 174072205?
The InChIKey is JQSPINGIYVCXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36BN2/c1-29-25-37(42(33-17-9-5-10-18-33)34-19-11-6-12-20-34)26-30(2)39(29)41-40-31(3)27-38(28-32(40)4)43(35-21-13-7-14-22-35)36-23-15-8-16-24-36/h5-28H,1-4H3.
What are the key properties of CID 174072205?
CID 174072205 has a molecular weight of 555.55 g/mol, XLogP of 9.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072205 is sourced from PubChem (CID 174072205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).