CID 174017519

C47H30BN2 — CID 174017519

IUPAC—
SMILES[B]1c2cccc3c2N(c2ccccc2C3(c2ccccc2)c2ccccc2)c2c1c(-c1cccc3c1[nH]c1ccccc13)cc1ccccc21
InChIInChI=1S/C47H30BN2/c1-3-16-31(17-4-1)47(32-18-5-2-6-19-32)38-24-10-12-28-42(38)50-45-33-20-8-7-15-30(33)29-37(43(45)48-40-26-14-25-39(47)46(40)50)36-23-13-22-35-34-21-9-11-27-41(34)49-44(35)36/h1-29,49H
InChIKeyRUABATWUTHUREY-UHFFFAOYSA-N
MW633.58 g/mol
LogP10.28
Rot. Bonds3

About CID 174017519

CID 174017519 (PubChem CID 174017519) has the molecular formula C47H30BN2 and a molecular weight of 633.58 g/mol.

Molecular Properties

Compound NameCID 174017519
PubChem CID174017519
Molecular FormulaC47H30BN2
Molecular Weight633.58 g/mol
Exact Mass633.25
IUPAC Name—
SMILES[B]1c2cccc3c2N(c2ccccc2C3(c2ccccc2)c2ccccc2)c2c1c(-c1cccc3c1[nH]c1ccccc13)cc1ccccc21
InChIInChI=1S/C47H30BN2/c1-3-16-31(17-4-1)47(32-18-5-2-6-19-32)38-24-10-12-28-42(38)50-45-33-20-8-7-15-30(33)29-37(43(45)48-40-26-14-25-39(47)46(40)50)36-23-13-22-35-34-21-9-11-27-41(34)49-44(35)36/h1-29,49H
InChIKeyRUABATWUTHUREY-UHFFFAOYSA-N
XLogP10.28
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.58
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 174017489
CID 174017489
1-[3-(9-phenylfluoren-9-yl)phenyl]-9H-carbazole
CID 154322481
CID 174079936
CID 174079936
CID 174018159
CID 174018159
CID 174127386
CID 174127386
CID 174017578
CID 174017578
CID 174018470
CID 174018470
13,13-diphenyl-3,20,31-triazanonacyclo[18.13.1.02,10.04,9.012,34.014,19.021,33.024,32.025,30]tetratriaconta-1,4,6,8,10,12(34),14,16,18,21(33),22,24(32),25,27,29-pentadecaene
CID 176917206
CID 174017705
CID 174017705
23,23-diphenyl-3-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545864
9-(9H-carbazol-1-yl)-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,5-dimethylphenyl]-9-phenylacridine
CID 146510998
10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine
CID 155333429

Frequently Asked Questions

What is the IUPAC name of CID 174017519?
The IUPAC name of CID 174017519 (CID 174017519) is not available.
What is the SMILES notation for CID 174017519?
The canonical SMILES for CID 174017519 is [B]1c2cccc3c2N(c2ccccc2C3(c2ccccc2)c2ccccc2)c2c1c(-c1cccc3c1[nH]c1ccccc13)cc1ccccc21.
What is the InChIKey of CID 174017519?
The InChIKey is RUABATWUTHUREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30BN2/c1-3-16-31(17-4-1)47(32-18-5-2-6-19-32)38-24-10-12-28-42(38)50-45-33-20-8-7-15-30(33)29-37(43(45)48-40-26-14-25-39(47)46(40)50)36-23-13-22-35-34-21-9-11-27-41(34)49-44(35)36/h1-29,49H.
What are the key properties of CID 174017519?
CID 174017519 has a molecular weight of 633.58 g/mol, XLogP of 10.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017519 is sourced from PubChem (CID 174017519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).