CID 174113481

C39H28BN2 — CID 174113481

IUPAC—
SMILESCC1(C)c2cccc3c2-n2c4c1cccc4c1c(-c4ccccc4)cc(-c4ccccc4Nc4ccccc4)c(c12)[B]3
InChIInChI=1S/C39H28BN2/c1-39(2)30-19-11-18-27-34-28(24-13-5-3-6-14-24)23-29(26-17-9-10-22-33(26)41-25-15-7-4-8-16-25)35-38(34)42(36(27)30)37-31(39)20-12-21-32(37)40-35/h3-23,41H,1-2H3
InChIKeyMVEQWOMJCQDEGE-UHFFFAOYSA-N
MW535.48 g/mol
LogP8.47
Rot. Bonds4

About CID 174113481

CID 174113481 (PubChem CID 174113481) has the molecular formula C39H28BN2 and a molecular weight of 535.48 g/mol.

Molecular Properties

Compound NameCID 174113481
PubChem CID174113481
Molecular FormulaC39H28BN2
Molecular Weight535.48 g/mol
Exact Mass535.23
IUPAC Name—
SMILESCC1(C)c2cccc3c2-n2c4c1cccc4c1c(-c4ccccc4)cc(-c4ccccc4Nc4ccccc4)c(c12)[B]3
InChIInChI=1S/C39H28BN2/c1-39(2)30-19-11-18-27-34-28(24-13-5-3-6-14-24)23-29(26-17-9-10-22-33(26)41-25-15-7-4-8-16-25)35-38(34)42(36(27)30)37-31(39)20-12-21-32(37)40-35/h3-23,41H,1-2H3
InChIKeyMVEQWOMJCQDEGE-UHFFFAOYSA-N
XLogP8.47
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 58.47
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 174113523
CID 174113523
CID 174113325
CID 174113325
CID 174113633
CID 174113633
CID 174114373
CID 174114373
CID 174113746
CID 174113746
8,8,14,14-tetramethyl-5-(2-phenylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 70886001
CID 174014459
CID 174014459
CID 174127386
CID 174127386
CID 174147504
CID 174147504
N-[4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-2-phenylaniline
CID 168764863
CID 174017976
CID 174017976
CID 174113883
CID 174113883

Frequently Asked Questions

What is the IUPAC name of CID 174113481?
The IUPAC name of CID 174113481 (CID 174113481) is not available.
What is the SMILES notation for CID 174113481?
The canonical SMILES for CID 174113481 is CC1(C)c2cccc3c2-n2c4c1cccc4c1c(-c4ccccc4)cc(-c4ccccc4Nc4ccccc4)c(c12)[B]3.
What is the InChIKey of CID 174113481?
The InChIKey is MVEQWOMJCQDEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28BN2/c1-39(2)30-19-11-18-27-34-28(24-13-5-3-6-14-24)23-29(26-17-9-10-22-33(26)41-25-15-7-4-8-16-25)35-38(34)42(36(27)30)37-31(39)20-12-21-32(37)40-35/h3-23,41H,1-2H3.
What are the key properties of CID 174113481?
CID 174113481 has a molecular weight of 535.48 g/mol, XLogP of 8.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174113481 is sourced from PubChem (CID 174113481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).