CID 174151191

C45H31BNS — CID 174151191

IUPAC—
SMILESCc1cc(-c2c(Nc3ccc(-c4ccccc4)cc3)ccc3ccccc23)c2c(c1)C1Cc3sc4ccccc4c3-c3cccc(c31)[B]2
InChIInChI=1S/C45H31BNS/c1-27-24-36-35-26-41-44(33-14-7-8-17-40(33)48-41)34-15-9-16-38(42(34)35)46-45(36)37(25-27)43-32-13-6-5-12-30(32)20-23-39(43)47-31-21-18-29(19-22-31)28-10-3-2-4-11-28/h2-25,35,47H,26H2,1H3
InChIKeyZDGQTQGMUPDFSI-UHFFFAOYSA-N
MW628.63 g/mol
LogP10.76
Rot. Bonds4

About CID 174151191

CID 174151191 (PubChem CID 174151191) has the molecular formula C45H31BNS and a molecular weight of 628.63 g/mol.

Molecular Properties

Compound NameCID 174151191
PubChem CID174151191
Molecular FormulaC45H31BNS
Molecular Weight628.63 g/mol
Exact Mass628.23
IUPAC Name—
SMILESCc1cc(-c2c(Nc3ccc(-c4ccccc4)cc3)ccc3ccccc23)c2c(c1)C1Cc3sc4ccccc4c3-c3cccc(c31)[B]2
InChIInChI=1S/C45H31BNS/c1-27-24-36-35-26-41-44(33-14-7-8-17-40(33)48-41)34-15-9-16-38(42(34)35)46-45(36)37(25-27)43-32-13-6-5-12-30(32)20-23-39(43)47-31-21-18-29(19-22-31)28-10-3-2-4-11-28/h2-25,35,47H,26H2,1H3
InChIKeyZDGQTQGMUPDFSI-UHFFFAOYSA-N
XLogP10.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174018064
CID 174017976
CID 174017976
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CID 174127386
N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 59029878
ethane;methanethiol;N-(4-naphthalen-1-ylphenyl)-2,4-diphenylaniline
CID 145442322
CID 174018023
CID 174018023
N-[4-(3-phenylphenyl)phenyl]naphthalen-1-amine
CID 58672315
4-(4-anilinophenyl)-2-naphthalen-1-yl-N-phenylaniline
CID 66605145
CID 174017886
CID 174017886
1-N,4-N-bis(4-methylphenyl)-2,3-diphenylbenzene-1,4-diamine
CID 146472249
4-[(1-phenylnaphthalen-2-yl)amino]phenol
CID 67541341
CID 174115080
CID 174115080

Frequently Asked Questions

What is the IUPAC name of CID 174151191?
The IUPAC name of CID 174151191 (CID 174151191) is not available.
What is the SMILES notation for CID 174151191?
The canonical SMILES for CID 174151191 is Cc1cc(-c2c(Nc3ccc(-c4ccccc4)cc3)ccc3ccccc23)c2c(c1)C1Cc3sc4ccccc4c3-c3cccc(c31)[B]2.
What is the InChIKey of CID 174151191?
The InChIKey is ZDGQTQGMUPDFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31BNS/c1-27-24-36-35-26-41-44(33-14-7-8-17-40(33)48-41)34-15-9-16-38(42(34)35)46-45(36)37(25-27)43-32-13-6-5-12-30(32)20-23-39(43)47-31-21-18-29(19-22-31)28-10-3-2-4-11-28/h2-25,35,47H,26H2,1H3.
What are the key properties of CID 174151191?
CID 174151191 has a molecular weight of 628.63 g/mol, XLogP of 10.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174151191 is sourced from PubChem (CID 174151191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).