CID 174015734

C70H76BN2S — CID 174015734

IUPAC—
SMILESCc1cc2c(cc1N1c3c(c(-c4cc5c(cc4Nc4ccc6c(c4)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc4c3C(C)(C)c3ccccc3-4)[B]c3ccc4sc5ccccc5c4c31)C(C)(C)CCC2(C)C
InChIInChI=1S/C70H76BN2S/c1-40-34-49-53(69(12,13)33-30-65(49,4)5)39-56(40)73-62-54(26-27-58-59(62)43-21-17-19-23-57(43)74-58)71-61-46(36-45-42-20-16-18-22-47(42)70(14,15)60(45)63(61)73)44-37-51-52(68(10,11)32-31-67(51,8)9)38-55(44)72-41-24-25-48-50(35-41)66(6,7)29-28-64(48,2)3/h16-27,34-39,72H,28-33H2,1-15H3
InChIKeyHZJOOXTZODVWFP-UHFFFAOYSA-N
MW988.27 g/mol
LogP18.57
Rot. Bonds4

About CID 174015734

CID 174015734 (PubChem CID 174015734) has the molecular formula C70H76BN2S and a molecular weight of 988.27 g/mol.

Molecular Properties

Compound NameCID 174015734
PubChem CID174015734
Molecular FormulaC70H76BN2S
Molecular Weight988.27 g/mol
Exact Mass987.58
IUPAC Name—
SMILESCc1cc2c(cc1N1c3c(c(-c4cc5c(cc4Nc4ccc6c(c4)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc4c3C(C)(C)c3ccccc3-4)[B]c3ccc4sc5ccccc5c4c31)C(C)(C)CCC2(C)C
InChIInChI=1S/C70H76BN2S/c1-40-34-49-53(69(12,13)33-30-65(49,4)5)39-56(40)73-62-54(26-27-58-59(62)43-21-17-19-23-57(43)74-58)71-61-46(36-45-42-20-16-18-22-47(42)70(14,15)60(45)63(61)73)44-37-51-52(68(10,11)32-31-67(51,8)9)38-55(44)72-41-24-25-48-50(35-41)66(6,7)29-28-64(48,2)3/h16-27,34-39,72H,28-33H2,1-15H3
InChIKeyHZJOOXTZODVWFP-UHFFFAOYSA-N
XLogP18.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.27
LogP ≤ 518.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174014912
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CID 174018433
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CID 174152046
CID 174152046
CID 174120893
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CID 174014927
CID 174014927
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CID 174132991

Frequently Asked Questions

What is the IUPAC name of CID 174015734?
The IUPAC name of CID 174015734 (CID 174015734) is not available.
What is the SMILES notation for CID 174015734?
The canonical SMILES for CID 174015734 is Cc1cc2c(cc1N1c3c(c(-c4cc5c(cc4Nc4ccc6c(c4)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc4c3C(C)(C)c3ccccc3-4)[B]c3ccc4sc5ccccc5c4c31)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174015734?
The InChIKey is HZJOOXTZODVWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H76BN2S/c1-40-34-49-53(69(12,13)33-30-65(49,4)5)39-56(40)73-62-54(26-27-58-59(62)43-21-17-19-23-57(43)74-58)71-61-46(36-45-42-20-16-18-22-47(42)70(14,15)60(45)63(61)73)44-37-51-52(68(10,11)32-31-67(51,8)9)38-55(44)72-41-24-25-48-50(35-41)66(6,7)29-28-64(48,2)3/h16-27,34-39,72H,28-33H2,1-15H3.
What are the key properties of CID 174015734?
CID 174015734 has a molecular weight of 988.27 g/mol, XLogP of 18.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174015734 is sourced from PubChem (CID 174015734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).