2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine

C58H56N2 — CID 135208614

IUPAC2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine
SMILESCCc1ccc(N(c2ccc3ccccc3c2)c2cc3c4c5c2ccc2c(C)cc(N(C6=CCC(CC)C=C6)C6C=Cc7ccccc7C6)c(c25)CC4C(C)(C)CC3)cc1
InChIInChI=1S/C58H56N2/c1-6-38-16-22-45(23-17-38)59(47-26-20-40-12-8-10-14-42(40)33-47)53-32-37(3)49-28-29-50-54(35-44-30-31-58(4,5)52-36-51(53)56(49)57(50)55(44)52)60(46-24-18-39(7-2)19-25-46)48-27-21-41-13-9-11-15-43(41)34-48/h8-16,18-29,32,34-35,38,47,52H,6-7,17,30-31,33,36H2,1-5H3
InChIKeyXMXIHEBAMPEUDD-UHFFFAOYSA-N
MW781.10 g/mol
LogP15.41
Rot. Bonds8

About 2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine

2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine (PubChem CID 135208614) has the molecular formula C58H56N2 and a molecular weight of 781.10 g/mol. Its IUPAC name is 2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine.

Molecular Properties

Compound Name2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine
PubChem CID135208614
Molecular FormulaC58H56N2
Molecular Weight781.10 g/mol
Exact Mass780.44
IUPAC Name2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine
SMILESCCc1ccc(N(c2ccc3ccccc3c2)c2cc3c4c5c2ccc2c(C)cc(N(C6=CCC(CC)C=C6)C6C=Cc7ccccc7C6)c(c25)CC4C(C)(C)CC3)cc1
InChIInChI=1S/C58H56N2/c1-6-38-16-22-45(23-17-38)59(47-26-20-40-12-8-10-14-42(40)33-47)53-32-37(3)49-28-29-50-54(35-44-30-31-58(4,5)52-36-51(53)56(49)57(50)55(44)52)60(46-24-18-39(7-2)19-25-46)48-27-21-41-13-9-11-15-43(41)34-48/h8-16,18-29,32,34-35,38,47,52H,6-7,17,30-31,33,36H2,1-5H3
InChIKeyXMXIHEBAMPEUDD-UHFFFAOYSA-N
XLogP15.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.10
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine with MolForge

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Related Compounds

2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine
CID 143938037
9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
CID 159667092
1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 58322846
7-N'-(4-ethylcyclohexa-1,5-dien-1-yl)-2-N',2-N',7-N'-tris(4-ethylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 123491355
2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
CID 130195281
9-(1,2-dihydronaphthalen-2-yl)-2-N,6-N-bis[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-10-naphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine
CID 89190031
N-(4-ethylphenyl)-N-phenylnaphthalen-2-amine
CID 15445670
6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine
CID 140727779
6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine
CID 118547519
6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 143938191
3,6,8-trimethyl-1-N,6-N-dinaphthalen-2-yl-1-N,6-N-diphenyl-5aH-pyrene-1,6-diamine
CID 70971881
N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine
CID 59575236

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine?
The IUPAC name of 2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine (CID 135208614) is 2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine.
What is the SMILES notation for 2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine?
The canonical SMILES for 2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine is CCc1ccc(N(c2ccc3ccccc3c2)c2cc3c4c5c2ccc2c(C)cc(N(C6=CCC(CC)C=C6)C6C=Cc7ccccc7C6)c(c25)CC4C(C)(C)CC3)cc1.
What is the InChIKey of 2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine?
The InChIKey is XMXIHEBAMPEUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N2/c1-6-38-16-22-45(23-17-38)59(47-26-20-40-12-8-10-14-42(40)33-47)53-32-37(3)49-28-29-50-54(35-44-30-31-58(4,5)52-36-51(53)56(49)57(50)55(44)52)60(46-24-18-39(7-2)19-25-46)48-27-21-41-13-9-11-15-43(41)34-48/h8-16,18-29,32,34-35,38,47,52H,6-7,17,30-31,33,36H2,1-5H3.
What are the key properties of 2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine?
2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine has a molecular weight of 781.10 g/mol, XLogP of 15.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine is sourced from PubChem (CID 135208614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).