CID 89078606

C38H38B2N2 — CID 89078606

IUPAC—
SMILES[B]c1ccc(N(c2ccc(CCCC)cc2)c2ccc(N(c3ccc([B])cc3)c3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C38H38B2N2/c1-3-5-7-29-9-17-33(18-10-29)41(35-21-13-31(39)14-22-35)37-25-27-38(28-26-37)42(36-23-15-32(40)16-24-36)34-19-11-30(12-20-34)8-6-4-2/h9-28H,3-8H2,1-2H3
InChIKeyPZIZYGATEUVAHV-UHFFFAOYSA-N
MW544.36 g/mol
LogP8.90
Rot. Bonds12

About CID 89078606

CID 89078606 (PubChem CID 89078606) has the molecular formula C38H38B2N2 and a molecular weight of 544.36 g/mol.

Molecular Properties

Compound NameCID 89078606
PubChem CID89078606
Molecular FormulaC38H38B2N2
Molecular Weight544.36 g/mol
Exact Mass544.32
IUPAC Name—
SMILES[B]c1ccc(N(c2ccc(CCCC)cc2)c2ccc(N(c3ccc([B])cc3)c3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C38H38B2N2/c1-3-5-7-29-9-17-33(18-10-29)41(35-21-13-31(39)14-22-35)37-25-27-38(28-26-37)42(36-23-15-32(40)16-24-36)34-19-11-30(12-20-34)8-6-4-2/h9-28H,3-8H2,1-2H3
InChIKeyPZIZYGATEUVAHV-UHFFFAOYSA-N
XLogP8.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.36
LogP ≤ 58.90
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

CID 89216957
CID 89216957
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-(4-propylphenyl)benzene-1,4-diamine
CID 163431487
[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
CID 86093540
4-hexyl-N,N-diphenylaniline
CID 20525221
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-octadecyl-N,N-diphenylaniline
CID 162035815
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
4-N-(4-butylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 163976726
[3-(4-butyl-N-(4-butylphenyl)anilino)-5-(hydroxymethyl)phenyl]methanol
CID 86064892
4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 22900144

Frequently Asked Questions

What is the IUPAC name of CID 89078606?
The IUPAC name of CID 89078606 (CID 89078606) is not available.
What is the SMILES notation for CID 89078606?
The canonical SMILES for CID 89078606 is [B]c1ccc(N(c2ccc(CCCC)cc2)c2ccc(N(c3ccc([B])cc3)c3ccc(CCCC)cc3)cc2)cc1.
What is the InChIKey of CID 89078606?
The InChIKey is PZIZYGATEUVAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38B2N2/c1-3-5-7-29-9-17-33(18-10-29)41(35-21-13-31(39)14-22-35)37-25-27-38(28-26-37)42(36-23-15-32(40)16-24-36)34-19-11-30(12-20-34)8-6-4-2/h9-28H,3-8H2,1-2H3.
What are the key properties of CID 89078606?
CID 89078606 has a molecular weight of 544.36 g/mol, XLogP of 8.90, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89078606 is sourced from PubChem (CID 89078606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).