CID 134839653

C57H72N12 — CID 134839653

IUPAC—
SMILESCc1c(CN2[C]N(Cc3ccc(CN4[C]N(C)CC4)cc3)CC2)c(C)c(CN2[C]N(Cc3ccc(CN4[C]N(C)CC4)cc3)CC2)c(C)c1CN1[C]N(Cc2ccc(CN3[C]N(C)CC3)cc2)CC1
InChIInChI=1S/C57H72N12/c1-46-55(37-67-28-25-64(43-67)34-52-13-7-49(8-14-52)31-61-22-19-58(4)40-61)47(2)57(39-69-30-27-66(45-69)36-54-17-11-51(12-18-54)33-63-24-21-60(6)42-63)48(3)56(46)38-68-29-26-65(44-68)35-53-15-9-50(10-16-53)32-62-23-20-59(5)41-62/h7-18H,19-39H2,1-6H3
InChIKeyVQFBSCICFHAZSY-UHFFFAOYSA-N
MW925.29 g/mol
LogP5.79
Rot. Bonds18

About CID 134839653

CID 134839653 (PubChem CID 134839653) has the molecular formula C57H72N12 and a molecular weight of 925.29 g/mol.

Molecular Properties

Compound NameCID 134839653
PubChem CID134839653
Molecular FormulaC57H72N12
Molecular Weight925.29 g/mol
Exact Mass924.60
IUPAC Name—
SMILESCc1c(CN2[C]N(Cc3ccc(CN4[C]N(C)CC4)cc3)CC2)c(C)c(CN2[C]N(Cc3ccc(CN4[C]N(C)CC4)cc3)CC2)c(C)c1CN1[C]N(Cc2ccc(CN3[C]N(C)CC3)cc2)CC1
InChIInChI=1S/C57H72N12/c1-46-55(37-67-28-25-64(43-67)34-52-13-7-49(8-14-52)31-61-22-19-58(4)40-61)47(2)57(39-69-30-27-66(45-69)36-54-17-11-51(12-18-54)33-63-24-21-60(6)42-63)48(3)56(46)38-68-29-26-65(44-68)35-53-15-9-50(10-16-53)32-62-23-20-59(5)41-62/h7-18H,19-39H2,1-6H3
InChIKeyVQFBSCICFHAZSY-UHFFFAOYSA-N
XLogP5.79
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.29
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 134839653?
The IUPAC name of CID 134839653 (CID 134839653) is not available.
What is the SMILES notation for CID 134839653?
The canonical SMILES for CID 134839653 is Cc1c(CN2[C]N(Cc3ccc(CN4[C]N(C)CC4)cc3)CC2)c(C)c(CN2[C]N(Cc3ccc(CN4[C]N(C)CC4)cc3)CC2)c(C)c1CN1[C]N(Cc2ccc(CN3[C]N(C)CC3)cc2)CC1.
What is the InChIKey of CID 134839653?
The InChIKey is VQFBSCICFHAZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H72N12/c1-46-55(37-67-28-25-64(43-67)34-52-13-7-49(8-14-52)31-61-22-19-58(4)40-61)47(2)57(39-69-30-27-66(45-69)36-54-17-11-51(12-18-54)33-63-24-21-60(6)42-63)48(3)56(46)38-68-29-26-65(44-68)35-53-15-9-50(10-16-53)32-62-23-20-59(5)41-62/h7-18H,19-39H2,1-6H3.
What are the key properties of CID 134839653?
CID 134839653 has a molecular weight of 925.29 g/mol, XLogP of 5.79, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134839653 is sourced from PubChem (CID 134839653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).