CID 174079936

C54H36BN2 — CID 174079936

IUPAC—
SMILES[B]1c2cccc3c2N(c2ccccc2C3(c2ccccc2)c2ccccc2)c2cc3c(c(-c4cccc5c4[nH]c4ccc6c(c45)CCC=C6)c21)-c1ccccc1C3
InChIInChI=1S/C54H36BN2/c1-3-17-36(18-4-1)54(37-19-5-2-6-20-37)42-25-11-12-28-46(42)57-47-32-35-31-34-16-8-10-22-39(34)48(35)50(51(47)55-44-27-14-26-43(54)53(44)57)41-24-13-23-40-49-38-21-9-7-15-33(38)29-30-45(49)56-52(40)41/h1-8,10-20,22-30,32,56H,9,21,31H2
InChIKeyRKVLWSIFVWFBEV-UHFFFAOYSA-N
MW723.71 g/mol
LogP11.65
Rot. Bonds3

About CID 174079936

CID 174079936 (PubChem CID 174079936) has the molecular formula C54H36BN2 and a molecular weight of 723.71 g/mol.

Molecular Properties

Compound NameCID 174079936
PubChem CID174079936
Molecular FormulaC54H36BN2
Molecular Weight723.71 g/mol
Exact Mass723.30
IUPAC Name—
SMILES[B]1c2cccc3c2N(c2ccccc2C3(c2ccccc2)c2ccccc2)c2cc3c(c(-c4cccc5c4[nH]c4ccc6c(c45)CCC=C6)c21)-c1ccccc1C3
InChIInChI=1S/C54H36BN2/c1-3-17-36(18-4-1)54(37-19-5-2-6-20-37)42-25-11-12-28-46(42)57-47-32-35-31-34-16-8-10-22-39(34)48(35)50(51(47)55-44-27-14-26-43(54)53(44)57)41-24-13-23-40-49-38-21-9-7-15-33(38)29-30-45(49)56-52(40)41/h1-8,10-20,22-30,32,56H,9,21,31H2
InChIKeyRKVLWSIFVWFBEV-UHFFFAOYSA-N
XLogP11.65
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.71
LogP ≤ 511.65
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 174017519
CID 174017519
CID 174017489
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CID 174017549
7,7-diphenyl-1,2-dihydrobenzo[g]fluoren-9-amine
CID 143561090
3,4,7,12-tetrahydroindeno[1,2-a]carbazole
CID 139565856
N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-3-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)aniline
CID 129230991
CID 174017533
CID 174017533
CID 174152046
CID 174152046
CID 174017423
CID 174017423
4-[10-(9,9-diphenylfluoren-4-yl)-8-(9,9,10-triphenylacridin-4-yl)anthracen-1-yl]-9,9,10-triphenylacridine
CID 155333482
spiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,10'-anthracene]-9'-one
CID 165041294
10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]-9,9-diphenylacridine
CID 155333302

Frequently Asked Questions

What is the IUPAC name of CID 174079936?
The IUPAC name of CID 174079936 (CID 174079936) is not available.
What is the SMILES notation for CID 174079936?
The canonical SMILES for CID 174079936 is [B]1c2cccc3c2N(c2ccccc2C3(c2ccccc2)c2ccccc2)c2cc3c(c(-c4cccc5c4[nH]c4ccc6c(c45)CCC=C6)c21)-c1ccccc1C3.
What is the InChIKey of CID 174079936?
The InChIKey is RKVLWSIFVWFBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BN2/c1-3-17-36(18-4-1)54(37-19-5-2-6-20-37)42-25-11-12-28-46(42)57-47-32-35-31-34-16-8-10-22-39(34)48(35)50(51(47)55-44-27-14-26-43(54)53(44)57)41-24-13-23-40-49-38-21-9-7-15-33(38)29-30-45(49)56-52(40)41/h1-8,10-20,22-30,32,56H,9,21,31H2.
What are the key properties of CID 174079936?
CID 174079936 has a molecular weight of 723.71 g/mol, XLogP of 11.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174079936 is sourced from PubChem (CID 174079936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).