CID 89216957

C68H69BN4 — CID 89216957

IUPAC—
SMILES[B]c1ccc(N(c2ccc(CCCC)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(N(c4ccc(CCCC)cc4)c4ccc(N(c5ccc(C)cc5)c5ccc(CCCC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C68H69BN4/c1-6-9-12-53-19-31-59(32-20-53)70(57-27-15-51(4)16-28-57)63-39-47-67(48-40-63)73(61-35-23-55(24-36-61)14-11-8-3)68-49-43-65(44-50-68)71(58-29-17-52(5)18-30-58)64-41-45-66(46-42-64)72(62-37-25-56(69)26-38-62)60-33-21-54(22-34-60)13-10-7-2/h15-50H,6-14H2,1-5H3
InChIKeyPVFKFLUAMBAJBC-UHFFFAOYSA-N
MW953.14 g/mol
LogP19.00
Rot. Bonds21

About CID 89216957

CID 89216957 (PubChem CID 89216957) has the molecular formula C68H69BN4 and a molecular weight of 953.14 g/mol.

Molecular Properties

Compound NameCID 89216957
PubChem CID89216957
Molecular FormulaC68H69BN4
Molecular Weight953.14 g/mol
Exact Mass952.56
IUPAC Name—
SMILES[B]c1ccc(N(c2ccc(CCCC)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(N(c4ccc(CCCC)cc4)c4ccc(N(c5ccc(C)cc5)c5ccc(CCCC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C68H69BN4/c1-6-9-12-53-19-31-59(32-20-53)70(57-27-15-51(4)16-28-57)63-39-47-67(48-40-63)73(61-35-23-55(24-36-61)14-11-8-3)68-49-43-65(44-50-68)71(58-29-17-52(5)18-30-58)64-41-45-66(46-42-64)72(62-37-25-56(69)26-38-62)60-33-21-54(22-34-60)13-10-7-2/h15-50H,6-14H2,1-5H3
InChIKeyPVFKFLUAMBAJBC-UHFFFAOYSA-N
XLogP19.00
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.14
LogP ≤ 519.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 89078606
CID 89078606
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-(4-propylphenyl)benzene-1,4-diamine
CID 163431487
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
N-(4-bromophenyl)-N-[4-[4-(N-(4-bromophenyl)-4-butylanilino)phenyl]phenyl]-4-methylaniline
CID 58210318
CID 89038222
CID 89038222
N-(4-butylphenyl)-3-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 134423688
1-butyl-4-methylbenzene;N-methylmethanamine
CID 143818952
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
4-butyl-N,N-bis[4-(5-methylthiophen-2-yl)phenyl]aniline
CID 59682229
1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine
CID 59682226

Frequently Asked Questions

What is the IUPAC name of CID 89216957?
The IUPAC name of CID 89216957 (CID 89216957) is not available.
What is the SMILES notation for CID 89216957?
The canonical SMILES for CID 89216957 is [B]c1ccc(N(c2ccc(CCCC)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(N(c4ccc(CCCC)cc4)c4ccc(N(c5ccc(C)cc5)c5ccc(CCCC)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of CID 89216957?
The InChIKey is PVFKFLUAMBAJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H69BN4/c1-6-9-12-53-19-31-59(32-20-53)70(57-27-15-51(4)16-28-57)63-39-47-67(48-40-63)73(61-35-23-55(24-36-61)14-11-8-3)68-49-43-65(44-50-68)71(58-29-17-52(5)18-30-58)64-41-45-66(46-42-64)72(62-37-25-56(69)26-38-62)60-33-21-54(22-34-60)13-10-7-2/h15-50H,6-14H2,1-5H3.
What are the key properties of CID 89216957?
CID 89216957 has a molecular weight of 953.14 g/mol, XLogP of 19.00, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89216957 is sourced from PubChem (CID 89216957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).