CID 174018580

C51H32BN2OS — CID 174018580

IUPAC—
SMILESCC1(C)c2ccccc2-c2ccc(Nc3c(-c4c5c(cc6c4oc4ccccc46)-n4c6c(cccc6c6sc7ccccc7c64)[B]5)ccc4ccccc34)cc21
InChIInChI=1S/C51H32BN2OS/c1-51(2)38-18-8-5-14-31(38)32-25-23-29(26-39(32)51)53-46-30-13-4-3-12-28(30)22-24-35(46)44-45-41(27-37-33-15-6-9-20-42(33)55-49(37)44)54-47-36(17-11-19-40(47)52-45)50-48(54)34-16-7-10-21-43(34)56-50/h3-27,53H,1-2H3
InChIKeyZVFMBWGYLKLPDQ-UHFFFAOYSA-N
MW731.71 g/mol
LogP12.74
Rot. Bonds3

About CID 174018580

CID 174018580 (PubChem CID 174018580) has the molecular formula C51H32BN2OS and a molecular weight of 731.71 g/mol.

Molecular Properties

Compound NameCID 174018580
PubChem CID174018580
Molecular FormulaC51H32BN2OS
Molecular Weight731.71 g/mol
Exact Mass731.23
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2ccc(Nc3c(-c4c5c(cc6c4oc4ccccc46)-n4c6c(cccc6c6sc7ccccc7c64)[B]5)ccc4ccccc34)cc21
InChIInChI=1S/C51H32BN2OS/c1-51(2)38-18-8-5-14-31(38)32-25-23-29(26-39(32)51)53-46-30-13-4-3-12-28(30)22-24-35(46)44-45-41(27-37-33-15-6-9-20-42(33)55-49(37)44)54-47-36(17-11-19-40(47)52-45)50-48(54)34-16-7-10-21-43(34)56-50/h3-27,53H,1-2H3
InChIKeyZVFMBWGYLKLPDQ-UHFFFAOYSA-N
XLogP12.74
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.71
LogP ≤ 512.74
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

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CID 174017234
N-(2-dibenzothiophen-3-ylnaphthalen-1-yl)-9,9-dimethylfluoren-3-amine
CID 164774487
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CID 174115263
N-(1-dibenzofuran-2-ylnaphthalen-2-yl)-9,9-dimethylfluoren-2-amine
CID 156522410
9,9-dimethyl-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)fluoren-2-amine
CID 177121851
CID 174016373
CID 174016373
N-(9,9-dimethylfluoren-2-yl)naphtho[1,2-b][1]benzofuran-10-amine
CID 166647190
CID 174016334
CID 174016334
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)fluoren-2-amine
CID 166939643
N-(9,9-dimethylfluoren-2-yl)-6,6-dimethylindeno[2,1-b][1]benzofuran-8-amine
CID 144856795

Frequently Asked Questions

What is the IUPAC name of CID 174018580?
The IUPAC name of CID 174018580 (CID 174018580) is not available.
What is the SMILES notation for CID 174018580?
The canonical SMILES for CID 174018580 is CC1(C)c2ccccc2-c2ccc(Nc3c(-c4c5c(cc6c4oc4ccccc46)-n4c6c(cccc6c6sc7ccccc7c64)[B]5)ccc4ccccc34)cc21.
What is the InChIKey of CID 174018580?
The InChIKey is ZVFMBWGYLKLPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32BN2OS/c1-51(2)38-18-8-5-14-31(38)32-25-23-29(26-39(32)51)53-46-30-13-4-3-12-28(30)22-24-35(46)44-45-41(27-37-33-15-6-9-20-42(33)55-49(37)44)54-47-36(17-11-19-40(47)52-45)50-48(54)34-16-7-10-21-43(34)56-50/h3-27,53H,1-2H3.
What are the key properties of CID 174018580?
CID 174018580 has a molecular weight of 731.71 g/mol, XLogP of 12.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018580 is sourced from PubChem (CID 174018580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).