5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine

C52H44N2 — CID 121476543

IUPAC5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
SMILESCc1cc(C)c(N(c2ccccc2)c2ccc3c(ccc4c5ccc(N(c6ccccc6)c6c(C)cc(C)cc6C)cc5c5ccccc5c34)c2)c(C)c1
InChIInChI=1S/C52H44N2/c1-33-27-35(3)51(36(4)28-33)53(40-15-9-7-10-16-40)42-22-25-44-39(31-42)21-24-48-46-26-23-43(32-49(46)45-19-13-14-20-47(45)50(44)48)54(41-17-11-8-12-18-41)52-37(5)29-34(2)30-38(52)6/h7-32H,1-6H3
InChIKeyAULQWQMXRRFIHR-UHFFFAOYSA-N
MW696.94 g/mol
LogP15.09
Rot. Bonds6

About 5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine

5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine (PubChem CID 121476543) has the molecular formula C52H44N2 and a molecular weight of 696.94 g/mol. Its IUPAC name is 5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine.

Molecular Properties

Compound Name5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
PubChem CID121476543
Molecular FormulaC52H44N2
Molecular Weight696.94 g/mol
Exact Mass696.35
IUPAC Name5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
SMILESCc1cc(C)c(N(c2ccccc2)c2ccc3c(ccc4c5ccc(N(c6ccccc6)c6c(C)cc(C)cc6C)cc5c5ccccc5c34)c2)c(C)c1
InChIInChI=1S/C52H44N2/c1-33-27-35(3)51(36(4)28-33)53(40-15-9-7-10-16-40)42-22-25-44-39(31-42)21-24-48-46-26-23-43(32-49(46)45-19-13-14-20-47(45)50(44)48)54(41-17-11-8-12-18-41)52-37(5)29-34(2)30-38(52)6/h7-32H,1-6H3
InChIKeyAULQWQMXRRFIHR-UHFFFAOYSA-N
XLogP15.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine with MolForge

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Related Compounds

2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869
5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010641
4-methyl-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenylnaphthalene-2,6-diamine
CID 71210599
2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754908
1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 59426672
9-N,10-N-diphenyl-9-N,10-N-di(triphenylen-2-yl)-1,2,3,4,5,6,7,8-octahydroanthracene-9,10-diamine
CID 118180150
8-N,8-N,22-N,22-N-tetrakis(4-methylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene-8,22-diamine
CID 58309470
5-N,5-N,11-N-tris(4-methylphenyl)-11-N-phenyltetracene-5,11-diamine
CID 59987799
N-(3-methylphenyl)-N-phenanthren-3-ylphenanthren-2-amine
CID 140898025
2-N,6-N-dinaphthalen-2-yl-9,10-di(phenanthren-9-yl)-2-N,6-N-diphenylanthracene-2,6-diamine
CID 88869094
9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane
CID 91523910
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-di(phenanthren-3-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
CID 159384397

Frequently Asked Questions

What is the IUPAC name of 5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine?
The IUPAC name of 5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine (CID 121476543) is 5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine.
What is the SMILES notation for 5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine?
The canonical SMILES for 5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine is Cc1cc(C)c(N(c2ccccc2)c2ccc3c(ccc4c5ccc(N(c6ccccc6)c6c(C)cc(C)cc6C)cc5c5ccccc5c34)c2)c(C)c1.
What is the InChIKey of 5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine?
The InChIKey is AULQWQMXRRFIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N2/c1-33-27-35(3)51(36(4)28-33)53(40-15-9-7-10-16-40)42-22-25-44-39(31-42)21-24-48-46-26-23-43(32-49(46)45-19-13-14-20-47(45)50(44)48)54(41-17-11-8-12-18-41)52-37(5)29-34(2)30-38(52)6/h7-32H,1-6H3.
What are the key properties of 5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine?
5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine has a molecular weight of 696.94 g/mol, XLogP of 15.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine is sourced from PubChem (CID 121476543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).