CID 174016158

C50H28BN2S2 — CID 174016158

IUPAC—
SMILES[B]1c2c(cc3ccccc3c2-c2c(Nc3cccc4sc5ccccc5c34)ccc3sc4ccccc4c23)-n2c3ccc4ccccc4c3c3cccc1c32
InChIInChI=1S/C50H28BN2S2/c1-3-13-30-28(11-1)23-25-38-44(30)34-17-9-18-35-50(34)53(38)39-27-29-12-2-4-14-31(29)47(49(39)51-35)48-37(24-26-43-46(48)33-16-6-8-21-41(33)55-43)52-36-19-10-22-42-45(36)32-15-5-7-20-40(32)54-42/h1-27,52H
InChIKeyQAEZFVNLYGAPCW-UHFFFAOYSA-N
MW731.73 g/mol
LogP13.20
Rot. Bonds3

About CID 174016158

CID 174016158 (PubChem CID 174016158) has the molecular formula C50H28BN2S2 and a molecular weight of 731.73 g/mol.

Molecular Properties

Compound NameCID 174016158
PubChem CID174016158
Molecular FormulaC50H28BN2S2
Molecular Weight731.73 g/mol
Exact Mass731.18
IUPAC Name—
SMILES[B]1c2c(cc3ccccc3c2-c2c(Nc3cccc4sc5ccccc5c34)ccc3sc4ccccc4c23)-n2c3ccc4ccccc4c3c3cccc1c32
InChIInChI=1S/C50H28BN2S2/c1-3-13-30-28(11-1)23-25-38-44(30)34-17-9-18-35-50(34)53(38)39-27-29-12-2-4-14-31(29)47(49(39)51-35)48-37(24-26-43-46(48)33-16-6-8-21-41(33)55-43)52-36-19-10-22-42-45(36)32-15-5-7-20-40(32)54-42/h1-27,52H
InChIKeyQAEZFVNLYGAPCW-UHFFFAOYSA-N
XLogP13.20
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.73
LogP ≤ 513.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174132926
CID 174132926
CID 174018371
CID 174018371
CID 174017943
CID 174017943
N-phenyldibenzothiophen-1-amine
CID 126538366
N-[4-(3-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-1-amine
CID 177113902
12-dibenzothiophen-2-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 118488623
CID 174017686
CID 174017686
CID 174018103
CID 174018103
9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene
CID 174127708
CID 174016876
CID 174016876
11-(9-bromodibenzothiophen-2-yl)naphtho[2,3-b][1]benzothiole
CID 146663717
23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 122465477

Frequently Asked Questions

What is the IUPAC name of CID 174016158?
The IUPAC name of CID 174016158 (CID 174016158) is not available.
What is the SMILES notation for CID 174016158?
The canonical SMILES for CID 174016158 is [B]1c2c(cc3ccccc3c2-c2c(Nc3cccc4sc5ccccc5c34)ccc3sc4ccccc4c23)-n2c3ccc4ccccc4c3c3cccc1c32.
What is the InChIKey of CID 174016158?
The InChIKey is QAEZFVNLYGAPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28BN2S2/c1-3-13-30-28(11-1)23-25-38-44(30)34-17-9-18-35-50(34)53(38)39-27-29-12-2-4-14-31(29)47(49(39)51-35)48-37(24-26-43-46(48)33-16-6-8-21-41(33)55-43)52-36-19-10-22-42-45(36)32-15-5-7-20-40(32)54-42/h1-27,52H.
What are the key properties of CID 174016158?
CID 174016158 has a molecular weight of 731.73 g/mol, XLogP of 13.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174016158 is sourced from PubChem (CID 174016158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).