CID 139732808

C30H28NOS+ — CID 139732808

IUPAC—
SMILESC[S+](=O)(C#Cc1ccccc1)Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H28NOS/c1-33(32,22-21-26-11-5-2-6-12-26)25-29-17-19-30(20-18-29)31(23-27-13-7-3-8-14-27)24-28-15-9-4-10-16-28/h2-20H,23-25H2,1H3/q+1
InChIKeyLBODASGZXPFUCM-UHFFFAOYSA-N
MW450.63 g/mol
LogP6.53
Rot. Bonds7

About CID 139732808

CID 139732808 (PubChem CID 139732808) has the molecular formula C30H28NOS+ and a molecular weight of 450.63 g/mol.

Molecular Properties

Compound NameCID 139732808
PubChem CID139732808
Molecular FormulaC30H28NOS+
Molecular Weight450.63 g/mol
Exact Mass450.19
IUPAC Name—
SMILESC[S+](=O)(C#Cc1ccccc1)Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H28NOS/c1-33(32,22-21-26-11-5-2-6-12-26)25-29-17-19-30(20-18-29)31(23-27-13-7-3-8-14-27)24-28-15-9-4-10-16-28/h2-20H,23-25H2,1H3/q+1
InChIKeyLBODASGZXPFUCM-UHFFFAOYSA-N
XLogP6.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 139733276
CID 139733276
CID 139733045
CID 139733045
N,N-dibenzylaniline
CID 139071697
CID 139732955
CID 139732955
CID 139732901
CID 139732901
CID 139733209
CID 139733209
N,N-dibenzyl-4-(2-phenylethenyl)aniline
CID 54154139
4-(3-aminopropyl)-N,N-dibenzylaniline
CID 173288606
CID 139733144
CID 139733144
N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline
CID 22036185
N-[(4-bromophenyl)methyl]-N-ethylaniline
CID 60683468
N,N-dibenzyl-4-(2,2,2-trifluoroethyl)aniline
CID 142549273

Frequently Asked Questions

What is the IUPAC name of CID 139732808?
The IUPAC name of CID 139732808 (CID 139732808) is not available.
What is the SMILES notation for CID 139732808?
The canonical SMILES for CID 139732808 is C[S+](=O)(C#Cc1ccccc1)Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of CID 139732808?
The InChIKey is LBODASGZXPFUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NOS/c1-33(32,22-21-26-11-5-2-6-12-26)25-29-17-19-30(20-18-29)31(23-27-13-7-3-8-14-27)24-28-15-9-4-10-16-28/h2-20H,23-25H2,1H3/q+1.
What are the key properties of CID 139732808?
CID 139732808 has a molecular weight of 450.63 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139732808 is sourced from PubChem (CID 139732808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).