CID 174017719

C46H34BN2 — CID 174017719

IUPAC—
SMILESCc1ccccc1Nc1c(-c2cc(-c3ccccc3)cc3c2[B]c2cccc4c5ccccc5n-3c24)ccc2c1-c1ccccc1C2(C)C
InChIInChI=1S/C46H34BN2/c1-28-14-7-11-22-39(28)48-44-32(24-25-37-42(44)34-18-8-10-20-36(34)46(37,2)3)35-26-30(29-15-5-4-6-16-29)27-41-43(35)47-38-21-13-19-33-31-17-9-12-23-40(31)49(41)45(33)38/h4-27,48H,1-3H3
InChIKeyFWASMBVGAHEARN-UHFFFAOYSA-N
MW625.60 g/mol
LogP10.44
Rot. Bonds4

About CID 174017719

CID 174017719 (PubChem CID 174017719) has the molecular formula C46H34BN2 and a molecular weight of 625.60 g/mol.

Molecular Properties

Compound NameCID 174017719
PubChem CID174017719
Molecular FormulaC46H34BN2
Molecular Weight625.60 g/mol
Exact Mass625.28
IUPAC Name—
SMILESCc1ccccc1Nc1c(-c2cc(-c3ccccc3)cc3c2[B]c2cccc4c5ccccc5n-3c24)ccc2c1-c1ccccc1C2(C)C
InChIInChI=1S/C46H34BN2/c1-28-14-7-11-22-39(28)48-44-32(24-25-37-42(44)34-18-8-10-20-36(34)46(37,2)3)35-26-30(29-15-5-4-6-16-29)27-41-43(35)47-38-21-13-19-33-31-17-9-12-23-40(31)49(41)45(33)38/h4-27,48H,1-3H3
InChIKeyFWASMBVGAHEARN-UHFFFAOYSA-N
XLogP10.44
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.60
LogP ≤ 510.44
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

CID 174018237
CID 174018237
2-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)-4-[9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 121343863
CID 174017372
CID 174017372
3-[9-(9,9-dimethylfluoren-4-yl)carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 146664841
CID 174014459
CID 174014459
4-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122537531
12-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-(2,5-diphenylphenyl)indolo[2,3-a]carbazole
CID 165165482
CID 174017878
CID 174017878
12-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 118502376
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-10-phenylanthracen-9-amine
CID 90128163
CID 174114373
CID 174114373
3-(9,9-dimethylfluoren-4-yl)-22-phenyl-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122465550

Frequently Asked Questions

What is the IUPAC name of CID 174017719?
The IUPAC name of CID 174017719 (CID 174017719) is not available.
What is the SMILES notation for CID 174017719?
The canonical SMILES for CID 174017719 is Cc1ccccc1Nc1c(-c2cc(-c3ccccc3)cc3c2[B]c2cccc4c5ccccc5n-3c24)ccc2c1-c1ccccc1C2(C)C.
What is the InChIKey of CID 174017719?
The InChIKey is FWASMBVGAHEARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34BN2/c1-28-14-7-11-22-39(28)48-44-32(24-25-37-42(44)34-18-8-10-20-36(34)46(37,2)3)35-26-30(29-15-5-4-6-16-29)27-41-43(35)47-38-21-13-19-33-31-17-9-12-23-40(31)49(41)45(33)38/h4-27,48H,1-3H3.
What are the key properties of CID 174017719?
CID 174017719 has a molecular weight of 625.60 g/mol, XLogP of 10.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017719 is sourced from PubChem (CID 174017719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).