CID 89281915

C49H47BN2O4S3 — CID 89281915

IUPAC—
SMILES[B]CS(=O)(=O)c1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1S(=O)(=O)CCCCCCCC
InChIInChI=1S/C49H47BN2O4S3/c1-2-3-4-5-6-19-36-58(53,54)48-46(38-28-32-44(33-29-38)51(40-20-11-7-12-21-40)41-22-13-8-14-23-41)57-47(49(48)59(55,56)37-50)39-30-34-45(35-31-39)52(42-24-15-9-16-25-42)43-26-17-10-18-27-43/h7-18,20-35H,2-6,19,36-37H2,1H3
InChIKeyPCVCUZVOWOITPH-UHFFFAOYSA-N
MW834.94 g/mol
LogP13.06
Rot. Bonds18

About CID 89281915

CID 89281915 (PubChem CID 89281915) has the molecular formula C49H47BN2O4S3 and a molecular weight of 834.94 g/mol.

Molecular Properties

Compound NameCID 89281915
PubChem CID89281915
Molecular FormulaC49H47BN2O4S3
Molecular Weight834.94 g/mol
Exact Mass834.28
IUPAC Name—
SMILES[B]CS(=O)(=O)c1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1S(=O)(=O)CCCCCCCC
InChIInChI=1S/C49H47BN2O4S3/c1-2-3-4-5-6-19-36-58(53,54)48-46(38-28-32-44(33-29-38)51(40-20-11-7-12-21-40)41-22-13-8-14-23-41)57-47(49(48)59(55,56)37-50)39-30-34-45(35-31-39)52(42-24-15-9-16-25-42)43-26-17-10-18-27-43/h7-18,20-35H,2-6,19,36-37H2,1H3
InChIKeyPCVCUZVOWOITPH-UHFFFAOYSA-N
XLogP13.06
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.94
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-butylsulfonyl-2,5-bis(4-propan-2-ylphenyl)thiophene;3-decylsulfonyl-2,5-bis(4-propan-2-ylphenyl)thiophene;3-dodecylsulfonyl-2,5-bis(4-propan-2-ylphenyl)thiophene;4-[4-dodecylsulfonyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline;3-hexylsulfonyl-2,5-bis(4-propan-2-ylphenyl)thiophene;3-octylsulfonyl-2,5-bis(4-propan-2-ylphenyl)thiophene
CID 159991236
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
N,N-diphenyl-4-(3,4,5-triphenylthiophen-2-yl)aniline
CID 14876632
4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline
CID 139970614
N-[4-[3,4-diethyl-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90057956
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-octadecyl-N,N-diphenylaniline
CID 162035815
4-hexyl-N,N-diphenylaniline
CID 20525221
[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate
CID 19763206
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-pentylsulfonyl-2-phenylbenzene
CID 69120120
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051

Frequently Asked Questions

What is the IUPAC name of CID 89281915?
The IUPAC name of CID 89281915 (CID 89281915) is not available.
What is the SMILES notation for CID 89281915?
The canonical SMILES for CID 89281915 is [B]CS(=O)(=O)c1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1S(=O)(=O)CCCCCCCC.
What is the InChIKey of CID 89281915?
The InChIKey is PCVCUZVOWOITPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47BN2O4S3/c1-2-3-4-5-6-19-36-58(53,54)48-46(38-28-32-44(33-29-38)51(40-20-11-7-12-21-40)41-22-13-8-14-23-41)57-47(49(48)59(55,56)37-50)39-30-34-45(35-31-39)52(42-24-15-9-16-25-42)43-26-17-10-18-27-43/h7-18,20-35H,2-6,19,36-37H2,1H3.
What are the key properties of CID 89281915?
CID 89281915 has a molecular weight of 834.94 g/mol, XLogP of 13.06, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89281915 is sourced from PubChem (CID 89281915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).