CID 174017078

C70H76BN2S — CID 174017078

IUPAC—
SMILESCc1cc2c(cc1N1c3cc4c(cc3[B]c3c1cc1c(sc5ccccc51)c3-c1cc3c(cc1Nc1ccc5c(c1)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C
InChIInChI=1S/C70H76BN2S/c1-40-32-50-54(69(12,13)31-28-65(50,4)5)39-57(40)73-58-35-44-42-20-16-18-22-47(42)70(14,15)49(44)37-55(58)71-62-59(73)36-45-43-21-17-19-23-60(43)74-63(45)61(62)46-34-52-53(68(10,11)30-29-67(52,8)9)38-56(46)72-41-24-25-48-51(33-41)66(6,7)27-26-64(48,2)3/h16-25,32-39,72H,26-31H2,1-15H3
InChIKeyAWUBPRBHVPLBMN-UHFFFAOYSA-N
MW988.27 g/mol
LogP18.57
Rot. Bonds4

About CID 174017078

CID 174017078 (PubChem CID 174017078) has the molecular formula C70H76BN2S and a molecular weight of 988.27 g/mol.

Molecular Properties

Compound NameCID 174017078
PubChem CID174017078
Molecular FormulaC70H76BN2S
Molecular Weight988.27 g/mol
Exact Mass987.58
IUPAC Name—
SMILESCc1cc2c(cc1N1c3cc4c(cc3[B]c3c1cc1c(sc5ccccc51)c3-c1cc3c(cc1Nc1ccc5c(c1)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C
InChIInChI=1S/C70H76BN2S/c1-40-32-50-54(69(12,13)31-28-65(50,4)5)39-57(40)73-58-35-44-42-20-16-18-22-47(42)70(14,15)49(44)37-55(58)71-62-59(73)36-45-43-21-17-19-23-60(43)74-63(45)61(62)46-34-52-53(68(10,11)30-29-67(52,8)9)38-56(46)72-41-24-25-48-51(33-41)66(6,7)27-26-64(48,2)3/h16-25,32-39,72H,26-31H2,1-15H3
InChIKeyAWUBPRBHVPLBMN-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

CID 174015734
CID 174015734
CID 174014912
CID 174014912
CID 174015478
CID 174015478
CID 174015783
CID 174015783
CID 174120893
CID 174120893
CID 174152046
CID 174152046
CID 174113421
CID 174113421
CID 174132991
CID 174132991
CID 174018386
CID 174018386
CID 174017395
CID 174017395
CID 174122733
CID 174122733
9,9-dimethyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)fluoren-3-amine
CID 164550717

Frequently Asked Questions

What is the IUPAC name of CID 174017078?
The IUPAC name of CID 174017078 (CID 174017078) is not available.
What is the SMILES notation for CID 174017078?
The canonical SMILES for CID 174017078 is Cc1cc2c(cc1N1c3cc4c(cc3[B]c3c1cc1c(sc5ccccc51)c3-c1cc3c(cc1Nc1ccc5c(c1)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174017078?
The InChIKey is AWUBPRBHVPLBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H76BN2S/c1-40-32-50-54(69(12,13)31-28-65(50,4)5)39-57(40)73-58-35-44-42-20-16-18-22-47(42)70(14,15)49(44)37-55(58)71-62-59(73)36-45-43-21-17-19-23-60(43)74-63(45)61(62)46-34-52-53(68(10,11)30-29-67(52,8)9)38-56(46)72-41-24-25-48-51(33-41)66(6,7)27-26-64(48,2)3/h16-25,32-39,72H,26-31H2,1-15H3.
What are the key properties of CID 174017078?
CID 174017078 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 174017078 is sourced from PubChem (CID 174017078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).