CID 157178582

C112H83BrN8 — CID 157178582

IUPAC—
SMILESBrc1ccc(-c2cncnc2)cc1.Cc1ccc2c(c1)C1(c3cc(C)ccc3N2)c2ccccc2C2(c3ccccc3N(c3ccccc3)c3ccccc32)c2ccccc21.Cc1ccc2c(c1)C1(c3cc(C)ccc3N2c2ccc(-c3ncccn3)cc2)c2ccccc2C2(c3ccccc3N(c3ccccc3)c3ccccc32)c2ccccc21.[H][2H]
InChIInChI=1S/C56H40N4.C46H34N2.C10H7BrN2.H2/c1-37-25-31-52-48(35-37)56(49-36-38(2)26-32-53(49)60(52)41-29-27-39(28-30-41)54-57-33-14-34-58-54)44-19-8-6-17-42(44)55(43-18-7-9-20-45(43)56)46-21-10-12-23-50(46)59(40-15-4-3-5-16-40)51-24-13-11-22-47(51)55;1-30-24-26-41-39(28-30)46(40-29-31(2)25-27-42(40)47-41)35-18-8-6-16-33(35)45(34-17-7-9-19-36(34)46)37-20-10-12-22-43(37)48(32-14-4-3-5-15-32)44-23-13-11-21-38(44)45;11-10-3-1-8(2-4-10)9-5-12-7-13-6-9;/h3-36H,1-2H3;3-29,47H,1-2H3;1-7H;1H/i;;;1+1
InChIKeyAOHQXMAWOHTQMI-SGNQUONSSA-N
MW1621.86 g/mol
LogP27.78
Rot. Bonds5

About CID 157178582

CID 157178582 (PubChem CID 157178582) has the molecular formula C112H83BrN8 and a molecular weight of 1621.86 g/mol.

Molecular Properties

Compound NameCID 157178582
PubChem CID157178582
Molecular FormulaC112H83BrN8
Molecular Weight1621.86 g/mol
Exact Mass1619.60
IUPAC Name—
SMILESBrc1ccc(-c2cncnc2)cc1.Cc1ccc2c(c1)C1(c3cc(C)ccc3N2)c2ccccc2C2(c3ccccc3N(c3ccccc3)c3ccccc32)c2ccccc21.Cc1ccc2c(c1)C1(c3cc(C)ccc3N2c2ccc(-c3ncccn3)cc2)c2ccccc2C2(c3ccccc3N(c3ccccc3)c3ccccc32)c2ccccc21.[H][2H]
InChIInChI=1S/C56H40N4.C46H34N2.C10H7BrN2.H2/c1-37-25-31-52-48(35-37)56(49-36-38(2)26-32-53(49)60(52)41-29-27-39(28-30-41)54-57-33-14-34-58-54)44-19-8-6-17-42(44)55(43-18-7-9-20-45(43)56)46-21-10-12-23-50(46)59(40-15-4-3-5-16-40)51-24-13-11-22-47(51)55;1-30-24-26-41-39(28-30)46(40-29-31(2)25-27-42(40)47-41)35-18-8-6-16-33(35)45(34-17-7-9-19-36(34)46)37-20-10-12-22-43(37)48(32-14-4-3-5-15-32)44-23-13-11-21-38(44)45;11-10-3-1-8(2-4-10)9-5-12-7-13-6-9;/h3-36H,1-2H3;3-29,47H,1-2H3;1-7H;1H/i;;;1+1
InChIKeyAOHQXMAWOHTQMI-SGNQUONSSA-N
XLogP27.78
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001621.86
LogP ≤ 527.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 157178582?
The IUPAC name of CID 157178582 (CID 157178582) is not available.
What is the SMILES notation for CID 157178582?
The canonical SMILES for CID 157178582 is Brc1ccc(-c2cncnc2)cc1.Cc1ccc2c(c1)C1(c3cc(C)ccc3N2)c2ccccc2C2(c3ccccc3N(c3ccccc3)c3ccccc32)c2ccccc21.Cc1ccc2c(c1)C1(c3cc(C)ccc3N2c2ccc(-c3ncccn3)cc2)c2ccccc2C2(c3ccccc3N(c3ccccc3)c3ccccc32)c2ccccc21.[H][2H].
What is the InChIKey of CID 157178582?
The InChIKey is AOHQXMAWOHTQMI-SGNQUONSSA-N. The full InChI is InChI=1S/C56H40N4.C46H34N2.C10H7BrN2.H2/c1-37-25-31-52-48(35-37)56(49-36-38(2)26-32-53(49)60(52)41-29-27-39(28-30-41)54-57-33-14-34-58-54)44-19-8-6-17-42(44)55(43-18-7-9-20-45(43)56)46-21-10-12-23-50(46)59(40-15-4-3-5-16-40)51-24-13-11-22-47(51)55;1-30-24-26-41-39(28-30)46(40-29-31(2)25-27-42(40)47-41)35-18-8-6-16-33(35)45(34-17-7-9-19-36(34)46)37-20-10-12-22-43(37)48(32-14-4-3-5-15-32)44-23-13-11-21-38(44)45;11-10-3-1-8(2-4-10)9-5-12-7-13-6-9;/h3-36H,1-2H3;3-29,47H,1-2H3;1-7H;1H/i;;;1+1.
What are the key properties of CID 157178582?
CID 157178582 has a molecular weight of 1621.86 g/mol, XLogP of 27.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157178582 is sourced from PubChem (CID 157178582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).