(1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine

C50H52N2 — CID 101190103

IUPAC(1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine
SMILESCc1cccc(C)c1N[C@H](c1cc2ccc1CCc1ccc(cc1)CC2)[C@H](Nc1c(C)cccc1C)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C50H52N2/c1-33-7-5-8-34(2)47(33)51-49(45-31-41-21-19-37-11-15-39(16-12-37)23-27-43(45)29-25-41)50(52-48-35(3)9-6-10-36(48)4)46-32-42-22-20-38-13-17-40(18-14-38)24-28-44(46)30-26-42/h5-18,25-26,29-32,49-52H,19-24,27-28H2,1-4H3/t49-,50-/m1/s1
InChIKeyQAZZGQYSXVZSAO-CDKYPKJRSA-N
MW680.98 g/mol
LogP11.69
Rot. Bonds7

About (1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine

(1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine (PubChem CID 101190103) has the molecular formula C50H52N2 and a molecular weight of 680.98 g/mol. Its IUPAC name is (1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine
PubChem CID101190103
Molecular FormulaC50H52N2
Molecular Weight680.98 g/mol
Exact Mass680.41
IUPAC Name(1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine
SMILESCc1cccc(C)c1N[C@H](c1cc2ccc1CCc1ccc(cc1)CC2)[C@H](Nc1c(C)cccc1C)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C50H52N2/c1-33-7-5-8-34(2)47(33)51-49(45-31-41-21-19-37-11-15-39(16-12-37)23-27-43(45)29-25-41)50(52-48-35(3)9-6-10-36(48)4)46-32-42-22-20-38-13-17-40(18-14-38)24-28-44(46)30-26-42/h5-18,25-26,29-32,49-52H,19-24,27-28H2,1-4H3/t49-,50-/m1/s1
InChIKeyQAZZGQYSXVZSAO-CDKYPKJRSA-N
XLogP11.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.98
LogP ≤ 511.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine with MolForge

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Related Compounds

(1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine
CID 101190100
5-N,11-N-bis(2,4,6-trimethylphenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-diamine
CID 138453906
5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
CID 101091322
1,5-diphenyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pentane-1,5-dione
CID 139053997
methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium
CID 134851634
dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane
CID 4093142
5,11-bis(2,4,6-trimethylphenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 14921005
2-chloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-6-methylaniline
CID 66254017
5-ethyl-11-methyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 23525991
N-but-3-yn-2-yl-2,6-dimethylaniline
CID 13071317
methyl tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate
CID 4200703
5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
CID 139190010

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine?
The IUPAC name of (1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine (CID 101190103) is (1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine.
What is the SMILES notation for (1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine?
The canonical SMILES for (1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine is Cc1cccc(C)c1N[C@H](c1cc2ccc1CCc1ccc(cc1)CC2)[C@H](Nc1c(C)cccc1C)c1cc2ccc1CCc1ccc(cc1)CC2.
What is the InChIKey of (1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine?
The InChIKey is QAZZGQYSXVZSAO-CDKYPKJRSA-N. The full InChI is InChI=1S/C50H52N2/c1-33-7-5-8-34(2)47(33)51-49(45-31-41-21-19-37-11-15-39(16-12-37)23-27-43(45)29-25-41)50(52-48-35(3)9-6-10-36(48)4)46-32-42-22-20-38-13-17-40(18-14-38)24-28-44(46)30-26-42/h5-18,25-26,29-32,49-52H,19-24,27-28H2,1-4H3/t49-,50-/m1/s1.
What are the key properties of (1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine?
(1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine has a molecular weight of 680.98 g/mol, XLogP of 11.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine is sourced from PubChem (CID 101190103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).