CID 174121718

C64H55BN3OS — CID 174121718

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4cc5c(cc4c3cc2-c2ccc3c4cc6c(cc4n4c3c2[B]c2cc3nc(-c7ccccc7)sc3cc2-4)C(C)(C)c2ccccc2-6)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C64H55BN3OS/c1-61(2,3)36-19-21-37(22-20-36)66-51-33-56-44(45-29-48-49(31-55(45)69-56)63(6,7)26-25-62(48,4)5)28-42(51)39-23-24-40-43-27-41-38-17-13-14-18-46(38)64(8,9)47(41)30-53(43)68-54-34-57-52(32-50(54)65-58(39)59(40)68)67-60(70-57)35-15-11-10-12-16-35/h10-24,27-34,66H,25-26H2,1-9H3
InChIKeyVJTCXXSFMZMZBL-UHFFFAOYSA-N
MW925.04 g/mol
LogP16.29
Rot. Bonds4

About CID 174121718

CID 174121718 (PubChem CID 174121718) has the molecular formula C64H55BN3OS and a molecular weight of 925.04 g/mol.

Molecular Properties

Compound NameCID 174121718
PubChem CID174121718
Molecular FormulaC64H55BN3OS
Molecular Weight925.04 g/mol
Exact Mass924.42
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4cc5c(cc4c3cc2-c2ccc3c4cc6c(cc4n4c3c2[B]c2cc3nc(-c7ccccc7)sc3cc2-4)C(C)(C)c2ccccc2-6)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C64H55BN3OS/c1-61(2,3)36-19-21-37(22-20-36)66-51-33-56-44(45-29-48-49(31-55(45)69-56)63(6,7)26-25-62(48,4)5)28-42(51)39-23-24-40-43-27-41-38-17-13-14-18-46(38)64(8,9)47(41)30-53(43)68-54-34-57-52(32-50(54)65-58(39)59(40)68)67-60(70-57)35-15-11-10-12-16-35/h10-24,27-34,66H,25-26H2,1-9H3
InChIKeyVJTCXXSFMZMZBL-UHFFFAOYSA-N
XLogP16.29
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.04
LogP ≤ 516.29
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 174122063
CID 174122063
CID 174122030
CID 174122030
CID 174121676
CID 174121676
CID 174122267
CID 174122267
CID 174122733
CID 174122733
CID 174127687
CID 174127687
CID 174122322
CID 174122322
CID 174121923
CID 174121923
CID 174120131
CID 174120131
CID 174123049
CID 174123049
CID 174114150
CID 174114150
CID 174122550
CID 174122550

Frequently Asked Questions

What is the IUPAC name of CID 174121718?
The IUPAC name of CID 174121718 (CID 174121718) is not available.
What is the SMILES notation for CID 174121718?
The canonical SMILES for CID 174121718 is CC(C)(C)c1ccc(Nc2cc3oc4cc5c(cc4c3cc2-c2ccc3c4cc6c(cc4n4c3c2[B]c2cc3nc(-c7ccccc7)sc3cc2-4)C(C)(C)c2ccccc2-6)C(C)(C)CCC5(C)C)cc1.
What is the InChIKey of CID 174121718?
The InChIKey is VJTCXXSFMZMZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H55BN3OS/c1-61(2,3)36-19-21-37(22-20-36)66-51-33-56-44(45-29-48-49(31-55(45)69-56)63(6,7)26-25-62(48,4)5)28-42(51)39-23-24-40-43-27-41-38-17-13-14-18-46(38)64(8,9)47(41)30-53(43)68-54-34-57-52(32-50(54)65-58(39)59(40)68)67-60(70-57)35-15-11-10-12-16-35/h10-24,27-34,66H,25-26H2,1-9H3.
What are the key properties of CID 174121718?
CID 174121718 has a molecular weight of 925.04 g/mol, XLogP of 16.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174121718 is sourced from PubChem (CID 174121718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).