CID 174132926

C49H32BN2S — CID 174132926

IUPAC—
SMILESCC1(C)c2ccccc2-c2ccc(Nc3ccc4ccccc4c3-c3c4c(cc5ccccc35)-n3c5sc6ccccc6c5c5cccc(c53)[B]4)cc21
InChIInChI=1S/C49H32BN2S/c1-49(2)37-19-9-7-16-33(37)34-24-23-30(27-38(34)49)51-40-25-22-28-12-3-5-14-31(28)44(40)45-32-15-6-4-13-29(32)26-41-46(45)50-39-20-11-18-36-43-35-17-8-10-21-42(35)53-48(43)52(41)47(36)39/h3-27,51H,1-2H3
InChIKeyRMTGTIXSDXSNGF-UHFFFAOYSA-N
MW691.69 g/mol
LogP11.99
Rot. Bonds3

About CID 174132926

CID 174132926 (PubChem CID 174132926) has the molecular formula C49H32BN2S and a molecular weight of 691.69 g/mol.

Molecular Properties

Compound NameCID 174132926
PubChem CID174132926
Molecular FormulaC49H32BN2S
Molecular Weight691.69 g/mol
Exact Mass691.24
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2ccc(Nc3ccc4ccccc4c3-c3c4c(cc5ccccc35)-n3c5sc6ccccc6c5c5cccc(c53)[B]4)cc21
InChIInChI=1S/C49H32BN2S/c1-49(2)37-19-9-7-16-33(37)34-24-23-30(27-38(34)49)51-40-25-22-28-12-3-5-14-31(28)44(40)45-32-15-6-4-13-29(32)26-41-46(45)50-39-20-11-18-36-43-35-17-8-10-21-42(35)53-48(43)52(41)47(36)39/h3-27,51H,1-2H3
InChIKeyRMTGTIXSDXSNGF-UHFFFAOYSA-N
XLogP11.99
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.69
LogP ≤ 511.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174017886
CID 174017886
CID 174018580
CID 174018580
CID 174016158
CID 174016158
18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene
CID 174014668
CID 174017372
CID 174017372
N-[1-(9,9-dimethylfluoren-1-yl)naphthalen-2-yl]-9,9-dimethylfluoren-3-amine
CID 168801776
CID 174127386
CID 174127386
18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene
CID 174127511
N-(1-dibenzofuran-2-ylnaphthalen-2-yl)-9,9-dimethylfluoren-2-amine
CID 156522410
5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 168787477
N-(9,9-dimethylfluoren-3-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 118360806
CID 174014848
CID 174014848

Frequently Asked Questions

What is the IUPAC name of CID 174132926?
The IUPAC name of CID 174132926 (CID 174132926) is not available.
What is the SMILES notation for CID 174132926?
The canonical SMILES for CID 174132926 is CC1(C)c2ccccc2-c2ccc(Nc3ccc4ccccc4c3-c3c4c(cc5ccccc35)-n3c5sc6ccccc6c5c5cccc(c53)[B]4)cc21.
What is the InChIKey of CID 174132926?
The InChIKey is RMTGTIXSDXSNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32BN2S/c1-49(2)37-19-9-7-16-33(37)34-24-23-30(27-38(34)49)51-40-25-22-28-12-3-5-14-31(28)44(40)45-32-15-6-4-13-29(32)26-41-46(45)50-39-20-11-18-36-43-35-17-8-10-21-42(35)53-48(43)52(41)47(36)39/h3-27,51H,1-2H3.
What are the key properties of CID 174132926?
CID 174132926 has a molecular weight of 691.69 g/mol, XLogP of 11.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174132926 is sourced from PubChem (CID 174132926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).