CID 174017613

C71H80BN2 — CID 174017613

IUPAC—
SMILESCc1cc(-c2ccc3c(c2Nc2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)c2cc4c(cc2-3)C(C)(C)CCC4(C)C)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1cc(-c3ccccc3)ccc1[B]2
InChIInChI=1S/C71H80BN2/c1-42-34-50(63-61(35-42)74(60-37-45(22-27-58(60)72-63)44-20-18-17-19-21-44)59-41-57-53(36-43(59)2)66(5,6)30-33-70(57,13)14)48-25-24-47-49-39-55-56(69(11,12)32-31-68(55,9)10)40-52(49)71(15,16)62(47)64(48)73-46-23-26-51-54(38-46)67(7,8)29-28-65(51,3)4/h17-27,34-41,73H,28-33H2,1-16H3
InChIKeyWHEYQFINSRSGDG-UHFFFAOYSA-N
MW972.25 g/mol
LogP18.17
Rot. Bonds5

About CID 174017613

CID 174017613 (PubChem CID 174017613) has the molecular formula C71H80BN2 and a molecular weight of 972.25 g/mol.

Molecular Properties

Compound NameCID 174017613
PubChem CID174017613
Molecular FormulaC71H80BN2
Molecular Weight972.25 g/mol
Exact Mass971.64
IUPAC Name—
SMILESCc1cc(-c2ccc3c(c2Nc2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)c2cc4c(cc2-3)C(C)(C)CCC4(C)C)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1cc(-c3ccccc3)ccc1[B]2
InChIInChI=1S/C71H80BN2/c1-42-34-50(63-61(35-42)74(60-37-45(22-27-58(60)72-63)44-20-18-17-19-21-44)59-41-57-53(36-43(59)2)66(5,6)30-33-70(57,13)14)48-25-24-47-49-39-55-56(69(11,12)32-31-68(55,9)10)40-52(49)71(15,16)62(47)64(48)73-46-23-26-51-54(38-46)67(7,8)29-28-65(51,3)4/h17-27,34-41,73H,28-33H2,1-16H3
InChIKeyWHEYQFINSRSGDG-UHFFFAOYSA-N
XLogP18.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.25
LogP ≤ 518.17
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

CID 174014741
CID 174014741
CID 174014927
CID 174014927
CID 174017395
CID 174017395
CID 174018047
CID 174018047
CID 174018433
CID 174018433
CID 174015783
CID 174015783
CID 174017078
CID 174017078
CID 174132991
CID 174132991
CID 174017423
CID 174017423
CID 174133044
CID 174133044
CID 174014912
CID 174014912
CID 174015734
CID 174015734

Frequently Asked Questions

What is the IUPAC name of CID 174017613?
The IUPAC name of CID 174017613 (CID 174017613) is not available.
What is the SMILES notation for CID 174017613?
The canonical SMILES for CID 174017613 is Cc1cc(-c2ccc3c(c2Nc2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)c2cc4c(cc2-3)C(C)(C)CCC4(C)C)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1cc(-c3ccccc3)ccc1[B]2.
What is the InChIKey of CID 174017613?
The InChIKey is WHEYQFINSRSGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H80BN2/c1-42-34-50(63-61(35-42)74(60-37-45(22-27-58(60)72-63)44-20-18-17-19-21-44)59-41-57-53(36-43(59)2)66(5,6)30-33-70(57,13)14)48-25-24-47-49-39-55-56(69(11,12)32-31-68(55,9)10)40-52(49)71(15,16)62(47)64(48)73-46-23-26-51-54(38-46)67(7,8)29-28-65(51,3)4/h17-27,34-41,73H,28-33H2,1-16H3.
What are the key properties of CID 174017613?
CID 174017613 has a molecular weight of 972.25 g/mol, XLogP of 18.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017613 is sourced from PubChem (CID 174017613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).