CID 122694673

C64H36N10 — CID 122694673

IUPAC—
SMILESc1cc2ccc1-n1ccc3ccc4ccn(c4c31)-c1ccc(cc1)-n1c3ccc4cc3c3cc(cnc31)n1ccc3ccc5ccn(c6cnc7c(c6)c6cc(ccc6n7-2)n2ccc6ccc7ccn4c7c62)c5c31
InChIInChI=1S/C64H36N10/c1-2-38-20-26-68-44-9-13-46(14-10-44)74-56-18-16-48-32-52(56)54-34-50(36-66-64(54)74)72-30-24-42-6-5-41-23-29-71(61(41)62(42)72)49-33-53-51-31-47(69-27-21-39-3-4-40-22-28-70(48)60(40)59(39)69)15-17-55(51)73(63(53)65-35-49)45-11-7-43(8-12-45)67-25-19-37(1)57(67)58(38)68/h1-36H
InChIKeyQITBYTGYCCXZGB-UHFFFAOYSA-N
MW945.06 g/mol
LogP15.06
Rot. Bonds

About CID 122694673

CID 122694673 (PubChem CID 122694673) has the molecular formula C64H36N10 and a molecular weight of 945.06 g/mol.

Molecular Properties

Compound NameCID 122694673
PubChem CID122694673
Molecular FormulaC64H36N10
Molecular Weight945.06 g/mol
Exact Mass944.31
IUPAC Name—
SMILESc1cc2ccc1-n1ccc3ccc4ccn(c4c31)-c1ccc(cc1)-n1c3ccc4cc3c3cc(cnc31)n1ccc3ccc5ccn(c6cnc7c(c6)c6cc(ccc6n7-2)n2ccc6ccc7ccn4c7c62)c5c31
InChIInChI=1S/C64H36N10/c1-2-38-20-26-68-44-9-13-46(14-10-44)74-56-18-16-48-32-52(56)54-34-50(36-66-64(54)74)72-30-24-42-6-5-41-23-29-71(61(41)62(42)72)49-33-53-51-31-47(69-27-21-39-3-4-40-22-28-70(48)60(40)59(39)69)15-17-55(51)73(63(53)65-35-49)45-11-7-43(8-12-45)67-25-19-37(1)57(67)58(38)68/h1-36H
InChIKeyQITBYTGYCCXZGB-UHFFFAOYSA-N
XLogP15.06
TPSA63.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.06
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of CID 122694673?
The IUPAC name of CID 122694673 (CID 122694673) is not available.
What is the SMILES notation for CID 122694673?
The canonical SMILES for CID 122694673 is c1cc2ccc1-n1ccc3ccc4ccn(c4c31)-c1ccc(cc1)-n1c3ccc4cc3c3cc(cnc31)n1ccc3ccc5ccn(c6cnc7c(c6)c6cc(ccc6n7-2)n2ccc6ccc7ccn4c7c62)c5c31.
What is the InChIKey of CID 122694673?
The InChIKey is QITBYTGYCCXZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N10/c1-2-38-20-26-68-44-9-13-46(14-10-44)74-56-18-16-48-32-52(56)54-34-50(36-66-64(54)74)72-30-24-42-6-5-41-23-29-71(61(41)62(42)72)49-33-53-51-31-47(69-27-21-39-3-4-40-22-28-70(48)60(40)59(39)69)15-17-55(51)73(63(53)65-35-49)45-11-7-43(8-12-45)67-25-19-37(1)57(67)58(38)68/h1-36H.
What are the key properties of CID 122694673?
CID 122694673 has a molecular weight of 945.06 g/mol, XLogP of 15.06, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122694673 is sourced from PubChem (CID 122694673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).