CID 89038222

C40H43BN2 — CID 89038222

IUPAC—
SMILES[B]c1cc(C)c(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3c(C)cc(CCCC)cc3C)cc2)c(C)c1
InChIInChI=1S/C40H43BN2/c1-8-9-10-33-23-29(4)39(30(5)24-33)42(35-15-11-27(2)12-16-35)37-19-21-38(22-20-37)43(36-17-13-28(3)14-18-36)40-31(6)25-34(41)26-32(40)7/h11-26H,8-10H2,1-7H3
InChIKeyPUZSPFALIBOETP-UHFFFAOYSA-N
MW562.61 g/mol
LogP10.61
Rot. Bonds9

About CID 89038222

CID 89038222 (PubChem CID 89038222) has the molecular formula C40H43BN2 and a molecular weight of 562.61 g/mol.

Molecular Properties

Compound NameCID 89038222
PubChem CID89038222
Molecular FormulaC40H43BN2
Molecular Weight562.61 g/mol
Exact Mass562.35
IUPAC Name—
SMILES[B]c1cc(C)c(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3c(C)cc(CCCC)cc3C)cc2)c(C)c1
InChIInChI=1S/C40H43BN2/c1-8-9-10-33-23-29(4)39(30(5)24-33)42(35-15-11-27(2)12-16-35)37-19-21-38(22-20-37)43(36-17-13-28(3)14-18-36)40-31(6)25-34(41)26-32(40)7/h11-26H,8-10H2,1-7H3
InChIKeyPUZSPFALIBOETP-UHFFFAOYSA-N
XLogP10.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 510.61
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

4-butyl-N-[4-[4-[N-(4-butyl-2,6-dimethylphenyl)-4-[4-[N-(4-butyl-2,6-dimethylphenyl)-4-[4-(N-(4-butyl-2,6-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline
CID 90265201
CID 89216957
CID 89216957
N,2,6-trimethyl-N-(4-methylphenyl)-4-pentylaniline
CID 138600835
2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-2-N,7-N-bis(3,5-dimethylphenyl)-9,10-dimethylphenanthrene-2,7-diamine
CID 118520725
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-N-(2-butyl-4-tert-butyl-6-methylphenyl)-1-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 166998387
1-N-(4-methylphenyl)-4-N-[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]-1-N-[4-[N-(2,4,6-trimethylphenyl)-4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)anilino]phenyl]-4-N-[4-[4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)-N-[4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]anilino]phenyl]benzene-1,4-diamine
CID 59426653
2,4,6-trimethyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-[4-[4-[4-[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]phenyl]aniline
CID 90265211
N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline
CID 144813748
CID 89078606
CID 89078606
4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-4-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;3-butyl-N-[4-[4-(N-(3-butylphenyl)-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)aniline;N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 123445678

Frequently Asked Questions

What is the IUPAC name of CID 89038222?
The IUPAC name of CID 89038222 (CID 89038222) is not available.
What is the SMILES notation for CID 89038222?
The canonical SMILES for CID 89038222 is [B]c1cc(C)c(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3c(C)cc(CCCC)cc3C)cc2)c(C)c1.
What is the InChIKey of CID 89038222?
The InChIKey is PUZSPFALIBOETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43BN2/c1-8-9-10-33-23-29(4)39(30(5)24-33)42(35-15-11-27(2)12-16-35)37-19-21-38(22-20-37)43(36-17-13-28(3)14-18-36)40-31(6)25-34(41)26-32(40)7/h11-26H,8-10H2,1-7H3.
What are the key properties of CID 89038222?
CID 89038222 has a molecular weight of 562.61 g/mol, XLogP of 10.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89038222 is sourced from PubChem (CID 89038222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).