CID 174017920

C48H33BN3OS — CID 174017920

IUPAC—
SMILES[B]1c2ccccc2N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc(-c3cc4c(cc3Nc3ccccc3)Sc3ccccc3O4)c21
InChIInChI=1S/C48H33BN3OS/c1-5-17-33(18-6-1)50-41-32-47-45(53-44-27-15-16-28-46(44)54-47)31-38(41)39-29-37(51(34-19-7-2-8-20-34)35-21-9-3-10-22-35)30-43-48(39)49-40-25-13-14-26-42(40)52(43)36-23-11-4-12-24-36/h1-32,50H
InChIKeyJSKGBDXUORWNQQ-UHFFFAOYSA-N
MW710.69 g/mol
LogP12.26
Rot. Bonds7

About CID 174017920

CID 174017920 (PubChem CID 174017920) has the molecular formula C48H33BN3OS and a molecular weight of 710.69 g/mol.

Molecular Properties

Compound NameCID 174017920
PubChem CID174017920
Molecular FormulaC48H33BN3OS
Molecular Weight710.69 g/mol
Exact Mass710.24
IUPAC Name—
SMILES[B]1c2ccccc2N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc(-c3cc4c(cc3Nc3ccccc3)Sc3ccccc3O4)c21
InChIInChI=1S/C48H33BN3OS/c1-5-17-33(18-6-1)50-41-32-47-45(53-44-27-15-16-28-46(44)54-47)31-38(41)39-29-37(51(34-19-7-2-8-20-34)35-21-9-3-10-22-35)30-43-48(39)49-40-25-13-14-26-42(40)52(43)36-23-11-4-12-24-36/h1-32,50H
InChIKeyJSKGBDXUORWNQQ-UHFFFAOYSA-N
XLogP12.26
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.69
LogP ≤ 512.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174015503
CID 174015503
CID 174018468
CID 174018468
CID 174018477
CID 174018477
N-phenylphenoxathiin-2-amine
CID 166714584
12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine
CID 168780269
CID 174133062
CID 174133062
N,N,16,22-tetraphenyl-5,12-dioxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654386
CID 174014523
CID 174014523
CID 174133064
CID 174133064
N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654356
N,10-diphenylphenoxazin-2-amine
CID 155429744
N-[4-(2,10-diphenylphenothiazin-3-yl)phenyl]-10-phenyl-N-(4-phenylphenyl)phenoxazin-3-amine
CID 90194649

Frequently Asked Questions

What is the IUPAC name of CID 174017920?
The IUPAC name of CID 174017920 (CID 174017920) is not available.
What is the SMILES notation for CID 174017920?
The canonical SMILES for CID 174017920 is [B]1c2ccccc2N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc(-c3cc4c(cc3Nc3ccccc3)Sc3ccccc3O4)c21.
What is the InChIKey of CID 174017920?
The InChIKey is JSKGBDXUORWNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BN3OS/c1-5-17-33(18-6-1)50-41-32-47-45(53-44-27-15-16-28-46(44)54-47)31-38(41)39-29-37(51(34-19-7-2-8-20-34)35-21-9-3-10-22-35)30-43-48(39)49-40-25-13-14-26-42(40)52(43)36-23-11-4-12-24-36/h1-32,50H.
What are the key properties of CID 174017920?
CID 174017920 has a molecular weight of 710.69 g/mol, XLogP of 12.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017920 is sourced from PubChem (CID 174017920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).