CID 174113646

C70H84BN2 — CID 174113646

IUPAC—
SMILESCc1cccc(C)c1-c1cc(-c2cc3c(cc2Nc2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)c2c3c1c1cc4c(cc1n3-c1cc3c(cc1[B]2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C
InChIInChI=1S/C70H84BN2/c1-40-20-19-21-41(2)59(40)46-33-44(43-34-49-52(68(13,14)29-26-65(49,7)8)37-56(43)72-42-22-23-47-48(32-42)64(5,6)25-24-63(47,3)4)61-62-60(46)45-35-50-53(69(15,16)30-27-66(50,9)10)38-57(45)73(62)58-39-54-51(36-55(58)71-61)67(11,12)28-31-70(54,17)18/h19-23,32-39,72H,24-31H2,1-18H3
InChIKeyUOXVAFIALWNJCW-UHFFFAOYSA-N
MW964.27 g/mol
LogP17.84
Rot. Bonds4

About CID 174113646

CID 174113646 (PubChem CID 174113646) has the molecular formula C70H84BN2 and a molecular weight of 964.27 g/mol.

Molecular Properties

Compound NameCID 174113646
PubChem CID174113646
Molecular FormulaC70H84BN2
Molecular Weight964.27 g/mol
Exact Mass963.67
IUPAC Name—
SMILESCc1cccc(C)c1-c1cc(-c2cc3c(cc2Nc2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)c2c3c1c1cc4c(cc1n3-c1cc3c(cc1[B]2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C
InChIInChI=1S/C70H84BN2/c1-40-20-19-21-41(2)59(40)46-33-44(43-34-49-52(68(13,14)29-26-65(49,7)8)37-56(43)72-42-22-23-47-48(32-42)64(5,6)25-24-63(47,3)4)61-62-60(46)45-35-50-53(69(15,16)30-27-66(50,9)10)38-57(45)73(62)58-39-54-51(36-55(58)71-61)67(11,12)28-31-70(54,17)18/h19-23,32-39,72H,24-31H2,1-18H3
InChIKeyUOXVAFIALWNJCW-UHFFFAOYSA-N
XLogP17.84
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.27
LogP ≤ 517.84
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

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CID 174113421
CID 174114849
CID 174114849
CID 174113883
CID 174113883
CID 174114295
CID 174114295
CID 174120893
CID 174120893
CID 174113438
CID 174113438
CID 174015734
CID 174015734
CID 174113633
CID 174113633
CID 174114150
CID 174114150
CID 174018386
CID 174018386
CID 174115151
CID 174115151
CID 174017395
CID 174017395

Frequently Asked Questions

What is the IUPAC name of CID 174113646?
The IUPAC name of CID 174113646 (CID 174113646) is not available.
What is the SMILES notation for CID 174113646?
The canonical SMILES for CID 174113646 is Cc1cccc(C)c1-c1cc(-c2cc3c(cc2Nc2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)c2c3c1c1cc4c(cc1n3-c1cc3c(cc1[B]2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C.
What is the InChIKey of CID 174113646?
The InChIKey is UOXVAFIALWNJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H84BN2/c1-40-20-19-21-41(2)59(40)46-33-44(43-34-49-52(68(13,14)29-26-65(49,7)8)37-56(43)72-42-22-23-47-48(32-42)64(5,6)25-24-63(47,3)4)61-62-60(46)45-35-50-53(69(15,16)30-27-66(50,9)10)38-57(45)73(62)58-39-54-51(36-55(58)71-61)67(11,12)28-31-70(54,17)18/h19-23,32-39,72H,24-31H2,1-18H3.
What are the key properties of CID 174113646?
CID 174113646 has a molecular weight of 964.27 g/mol, XLogP of 17.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174113646 is sourced from PubChem (CID 174113646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).