CID 174014912

C83H96BN2S — CID 174014912

IUPAC—
SMILESCc1cc2c(cc1N1c3cc4c(c(-c5cc6c(cc5Nc5ccc7c(c5)C(C)(C)CCC7(C)C)-c5cc7c(cc5C6(C)C)C(C)(C)CCC7(C)C)c3[B]c3sc5cc6c(cc5c31)C(C)(C)CCC6(C)C)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C
InChIInChI=1S/C83H96BN2S/c1-46-36-58-63(80(14,15)34-30-75(58,4)5)44-66(46)86-67-42-51-48-24-22-23-25-54(48)83(20,21)70(51)69(71(67)84-73-72(86)53-40-61-64(45-68(53)87-73)81(16,17)35-32-78(61,10)11)52-39-56-50(41-65(52)85-47-26-27-55-59(37-47)76(6,7)29-28-74(55,2)3)49-38-60-62(43-57(49)82(56,18)19)79(12,13)33-31-77(60,8)9/h22-27,36-45,85H,28-35H2,1-21H3
InChIKeyGZEFPKKMLLLBKM-UHFFFAOYSA-N
MW1164.57 g/mol
LogP22.07
Rot. Bonds4

About CID 174014912

CID 174014912 (PubChem CID 174014912) has the molecular formula C83H96BN2S and a molecular weight of 1164.57 g/mol.

Molecular Properties

Compound NameCID 174014912
PubChem CID174014912
Molecular FormulaC83H96BN2S
Molecular Weight1164.57 g/mol
Exact Mass1163.74
IUPAC Name—
SMILESCc1cc2c(cc1N1c3cc4c(c(-c5cc6c(cc5Nc5ccc7c(c5)C(C)(C)CCC7(C)C)-c5cc7c(cc5C6(C)C)C(C)(C)CCC7(C)C)c3[B]c3sc5cc6c(cc5c31)C(C)(C)CCC6(C)C)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C
InChIInChI=1S/C83H96BN2S/c1-46-36-58-63(80(14,15)34-30-75(58,4)5)44-66(46)86-67-42-51-48-24-22-23-25-54(48)83(20,21)70(51)69(71(67)84-73-72(86)53-40-61-64(45-68(53)87-73)81(16,17)35-32-78(61,10)11)52-39-56-50(41-65(52)85-47-26-27-55-59(37-47)76(6,7)29-28-74(55,2)3)49-38-60-62(43-57(49)82(56,18)19)79(12,13)33-31-77(60,8)9/h22-27,36-45,85H,28-35H2,1-21H3
InChIKeyGZEFPKKMLLLBKM-UHFFFAOYSA-N
XLogP22.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.57
LogP ≤ 522.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174014912?
The IUPAC name of CID 174014912 (CID 174014912) is not available.
What is the SMILES notation for CID 174014912?
The canonical SMILES for CID 174014912 is Cc1cc2c(cc1N1c3cc4c(c(-c5cc6c(cc5Nc5ccc7c(c5)C(C)(C)CCC7(C)C)-c5cc7c(cc5C6(C)C)C(C)(C)CCC7(C)C)c3[B]c3sc5cc6c(cc5c31)C(C)(C)CCC6(C)C)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174014912?
The InChIKey is GZEFPKKMLLLBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H96BN2S/c1-46-36-58-63(80(14,15)34-30-75(58,4)5)44-66(46)86-67-42-51-48-24-22-23-25-54(48)83(20,21)70(51)69(71(67)84-73-72(86)53-40-61-64(45-68(53)87-73)81(16,17)35-32-78(61,10)11)52-39-56-50(41-65(52)85-47-26-27-55-59(37-47)76(6,7)29-28-74(55,2)3)49-38-60-62(43-57(49)82(56,18)19)79(12,13)33-31-77(60,8)9/h22-27,36-45,85H,28-35H2,1-21H3.
What are the key properties of CID 174014912?
CID 174014912 has a molecular weight of 1164.57 g/mol, XLogP of 22.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174014912 is sourced from PubChem (CID 174014912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).