CID 134941240

C56H44N4 — CID 134941240

IUPAC—
SMILESc1ccc(C2[N]C(c3ccc(-c4cccc5cccc(-c6ccc(C7[N]C(c8ccccc8)C(c8ccccc8)N7)c7ccccc67)c45)cc3)NC2c2ccccc2)cc1
InChIInChI=1S/C56H44N4/c1-5-17-39(18-6-1)51-52(40-19-7-2-8-20-40)58-55(57-51)43-33-31-37(32-34-43)44-29-15-25-38-26-16-30-48(50(38)44)47-35-36-49(46-28-14-13-27-45(46)47)56-59-53(41-21-9-3-10-22-41)54(60-56)42-23-11-4-12-24-42/h1-36,51-57,59H
InChIKeyAIQLHRRMXXJLOI-UHFFFAOYSA-N
MW773.00 g/mol
LogP12.70
Rot. Bonds8

About CID 134941240

CID 134941240 (PubChem CID 134941240) has the molecular formula C56H44N4 and a molecular weight of 773.00 g/mol.

Molecular Properties

Compound NameCID 134941240
PubChem CID134941240
Molecular FormulaC56H44N4
Molecular Weight773.00 g/mol
Exact Mass772.36
IUPAC Name—
SMILESc1ccc(C2[N]C(c3ccc(-c4cccc5cccc(-c6ccc(C7[N]C(c8ccccc8)C(c8ccccc8)N7)c7ccccc67)c45)cc3)NC2c2ccccc2)cc1
InChIInChI=1S/C56H44N4/c1-5-17-39(18-6-1)51-52(40-19-7-2-8-20-40)58-55(57-51)43-33-31-37(32-34-43)44-29-15-25-38-26-16-30-48(50(38)44)47-35-36-49(46-28-14-13-27-45(46)47)56-59-53(41-21-9-3-10-22-41)54(60-56)42-23-11-4-12-24-42/h1-36,51-57,59H
InChIKeyAIQLHRRMXXJLOI-UHFFFAOYSA-N
XLogP12.70
TPSA52.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.00
LogP ≤ 512.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine
CID 24854514
N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride
CID 44531828
N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride
CID 44531848
N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride
CID 44531856
3,6,9,19,22,25-Hexazapentacyclo[25.5.3.311,17.030,34.014,37]octatriaconta-1(33),11(38),12,14(37),15,17(36),27(35),28,30(34),31-decaene
CID 145975142
(5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine
CID 118735431
N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
CID 11388157
N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine
CID 11388158
N-[[10-[[2-[di(propan-2-yl)amino]ethylamino]methyl]anthracen-9-yl]methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 13841475
2-Phenanthren-3-yl-1,4,7,10-tetrazacyclododecane
CID 24863015
N,N'-bis[3-[bis(naphthalen-2-ylmethyl)amino]propyl]butane-1,4-diamine
CID 44412452
N,N'-bis[3-(naphthalen-2-ylmethylamino)propyl]butane-1,4-diamine
CID 44412484

Frequently Asked Questions

What is the IUPAC name of CID 134941240?
The IUPAC name of CID 134941240 (CID 134941240) is not available.
What is the SMILES notation for CID 134941240?
The canonical SMILES for CID 134941240 is c1ccc(C2[N]C(c3ccc(-c4cccc5cccc(-c6ccc(C7[N]C(c8ccccc8)C(c8ccccc8)N7)c7ccccc67)c45)cc3)NC2c2ccccc2)cc1.
What is the InChIKey of CID 134941240?
The InChIKey is AIQLHRRMXXJLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N4/c1-5-17-39(18-6-1)51-52(40-19-7-2-8-20-40)58-55(57-51)43-33-31-37(32-34-43)44-29-15-25-38-26-16-30-48(50(38)44)47-35-36-49(46-28-14-13-27-45(46)47)56-59-53(41-21-9-3-10-22-41)54(60-56)42-23-11-4-12-24-42/h1-36,51-57,59H.
What are the key properties of CID 134941240?
CID 134941240 has a molecular weight of 773.00 g/mol, XLogP of 12.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134941240 is sourced from PubChem (CID 134941240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).