CID 174113438

C87H76BN4O — CID 174113438

IUPAC—
SMILESCc1ccccc1-c1cccc(N(c2ccc3oc4ccccc4c3c2)c2cc(-c3cc(N(c4ccccc4)c4ccccc4)ccc3Nc3ccc4c(c3)C(C)(C)CCC4(C)C)c3c4c2c2cc5ccccc5cc2n4-c2cc4c(cc2[B]3)C(C)(C)CCC4(C)C)c1
InChIInChI=1S/C87H76BN4O/c1-54-23-16-19-32-64(54)57-26-22-31-61(45-57)91(63-37-40-80-67(50-63)65-33-20-21-34-79(65)93-80)78-51-68(82-83-81(78)69-46-55-24-17-18-25-56(55)47-76(69)92(83)77-53-73-72(52-74(77)88-82)86(6,7)43-44-87(73,8)9)66-49-62(90(59-27-12-10-13-28-59)60-29-14-11-15-30-60)36-39-75(66)89-58-35-38-70-71(48-58)85(4,5)42-41-84(70,2)3/h10-40,45-53,89H,41-44H2,1-9H3
InChIKeyVRAZOLNCHZMKMM-UHFFFAOYSA-N
MW1204.40 g/mol
LogP22.83
Rot. Bonds10

About CID 174113438

CID 174113438 (PubChem CID 174113438) has the molecular formula C87H76BN4O and a molecular weight of 1204.40 g/mol.

Molecular Properties

Compound NameCID 174113438
PubChem CID174113438
Molecular FormulaC87H76BN4O
Molecular Weight1204.40 g/mol
Exact Mass1203.61
IUPAC Name—
SMILESCc1ccccc1-c1cccc(N(c2ccc3oc4ccccc4c3c2)c2cc(-c3cc(N(c4ccccc4)c4ccccc4)ccc3Nc3ccc4c(c3)C(C)(C)CCC4(C)C)c3c4c2c2cc5ccccc5cc2n4-c2cc4c(cc2[B]3)C(C)(C)CCC4(C)C)c1
InChIInChI=1S/C87H76BN4O/c1-54-23-16-19-32-64(54)57-26-22-31-61(45-57)91(63-37-40-80-67(50-63)65-33-20-21-34-79(65)93-80)78-51-68(82-83-81(78)69-46-55-24-17-18-25-56(55)47-76(69)92(83)77-53-73-72(52-74(77)88-82)86(6,7)43-44-87(73,8)9)66-49-62(90(59-27-12-10-13-28-59)60-29-14-11-15-30-60)36-39-75(66)89-58-35-38-70-71(48-58)85(4,5)42-41-84(70,2)3/h10-40,45-53,89H,41-44H2,1-9H3
InChIKeyVRAZOLNCHZMKMM-UHFFFAOYSA-N
XLogP22.83
TPSA36.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001204.40
LogP ≤ 522.83
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

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CID 174114845
CID 174014523
CID 174014523
CID 174114204
CID 174114204
CID 174113646
CID 174113646
CID 174115151
CID 174115151
CID 174113452
CID 174113452
CID 174114150
CID 174114150
CID 174018386
CID 174018386
CID 174120884
CID 174120884
CID 174120131
CID 174120131
CID 174113883
CID 174113883
CID 174016248
CID 174016248

Frequently Asked Questions

What is the IUPAC name of CID 174113438?
The IUPAC name of CID 174113438 (CID 174113438) is not available.
What is the SMILES notation for CID 174113438?
The canonical SMILES for CID 174113438 is Cc1ccccc1-c1cccc(N(c2ccc3oc4ccccc4c3c2)c2cc(-c3cc(N(c4ccccc4)c4ccccc4)ccc3Nc3ccc4c(c3)C(C)(C)CCC4(C)C)c3c4c2c2cc5ccccc5cc2n4-c2cc4c(cc2[B]3)C(C)(C)CCC4(C)C)c1.
What is the InChIKey of CID 174113438?
The InChIKey is VRAZOLNCHZMKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H76BN4O/c1-54-23-16-19-32-64(54)57-26-22-31-61(45-57)91(63-37-40-80-67(50-63)65-33-20-21-34-79(65)93-80)78-51-68(82-83-81(78)69-46-55-24-17-18-25-56(55)47-76(69)92(83)77-53-73-72(52-74(77)88-82)86(6,7)43-44-87(73,8)9)66-49-62(90(59-27-12-10-13-28-59)60-29-14-11-15-30-60)36-39-75(66)89-58-35-38-70-71(48-58)85(4,5)42-41-84(70,2)3/h10-40,45-53,89H,41-44H2,1-9H3.
What are the key properties of CID 174113438?
CID 174113438 has a molecular weight of 1204.40 g/mol, XLogP of 22.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174113438 is sourced from PubChem (CID 174113438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).