2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine

C63H72N2 — CID 89071223

IUPAC2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine
SMILESC=CC1=C(/C(=C\C)N(C2=CC3=C(C(C)(C)C)C4=CCC(N(C5=CCCC6=C5CCC=C6)C5=CC=CC6C=CC=CC56)C=C4C(C(C)(C)C)C3C=C2)C2=CCCC3=C2C=CCC3)CCC=C1
InChIInChI=1S/C63H72N2/c1-9-42-22-11-15-29-48(42)56(10-2)64(57-33-19-26-43-23-12-16-30-49(43)57)46-36-38-52-54(40-46)60(62(3,4)5)53-39-37-47(41-55(53)61(52)63(6,7)8)65(58-34-20-27-44-24-13-17-31-50(44)58)59-35-21-28-45-25-14-18-32-51(45)59/h9-11,13-14,16-17,20,22,24-25,27,30-31,33-36,38-41,44,47,50,52,61H,1,12,15,18-19,21,23,26,28-29,32,37H2,2-8H3/b56-10+
InChIKeyNOOLYGOIAOCVNY-KICHVWSUSA-N
MW857.28 g/mol
LogP16.50
Rot. Bonds8

About 2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine

2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine (PubChem CID 89071223) has the molecular formula C63H72N2 and a molecular weight of 857.28 g/mol. Its IUPAC name is 2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine.

Molecular Properties

Compound Name2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine
PubChem CID89071223
Molecular FormulaC63H72N2
Molecular Weight857.28 g/mol
Exact Mass856.57
IUPAC Name2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine
SMILESC=CC1=C(/C(=C\C)N(C2=CC3=C(C(C)(C)C)C4=CCC(N(C5=CCCC6=C5CCC=C6)C5=CC=CC6C=CC=CC56)C=C4C(C(C)(C)C)C3C=C2)C2=CCCC3=C2C=CCC3)CCC=C1
InChIInChI=1S/C63H72N2/c1-9-42-22-11-15-29-48(42)56(10-2)64(57-33-19-26-43-23-12-16-30-49(43)57)46-36-38-52-54(40-46)60(62(3,4)5)53-39-37-47(41-55(53)61(52)63(6,7)8)65(58-34-20-27-44-24-13-17-31-50(44)58)59-35-21-28-45-25-14-18-32-51(45)59/h9-11,13-14,16-17,20,22,24-25,27,30-31,33-36,38-41,44,47,50,52,61H,1,12,15,18-19,21,23,26,28-29,32,37H2,2-8H3/b56-10+
InChIKeyNOOLYGOIAOCVNY-KICHVWSUSA-N
XLogP16.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.28
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine with MolForge

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Related Compounds

1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine
CID 89017119
N-cyclohexa-1,3-dien-1-yl-7-(cyclohexen-1-yl)-7-cyclohex-3-en-1-yl-N-(9,9-dimethyl-1,2,3,4,4b,8a-hexahydrofluoren-2-yl)-4-fluoro-3,4,5,6,7a,8,11,11a-octahydrobenzo[g]fluoren-9-amine
CID 137504956
N-[4-(6-ethyl-3,5-difluorocyclohexa-1,3-dien-1-yl)-3,3,4-trimethylpentan-2-yl]-N,6-dimethylcyclohexa-1,5-dien-1-amine
CID 155106139
9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine
CID 163619762
2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine
CID 163784101
(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine
CID 167385561
5,20-Dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene
CID 123486950
4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine
CID 58121857
1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine
CID 59524005
6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine
CID 67951351
(6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene
CID 67951373
N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine
CID 67951483

Frequently Asked Questions

What is the IUPAC name of 2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine?
The IUPAC name of 2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine (CID 89071223) is 2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine.
What is the SMILES notation for 2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine?
The canonical SMILES for 2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine is C=CC1=C(/C(=C\C)N(C2=CC3=C(C(C)(C)C)C4=CCC(N(C5=CCCC6=C5CCC=C6)C5=CC=CC6C=CC=CC56)C=C4C(C(C)(C)C)C3C=C2)C2=CCCC3=C2C=CCC3)CCC=C1.
What is the InChIKey of 2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine?
The InChIKey is NOOLYGOIAOCVNY-KICHVWSUSA-N. The full InChI is InChI=1S/C63H72N2/c1-9-42-22-11-15-29-48(42)56(10-2)64(57-33-19-26-43-23-12-16-30-49(43)57)46-36-38-52-54(40-46)60(62(3,4)5)53-39-37-47(41-55(53)61(52)63(6,7)8)65(58-34-20-27-44-24-13-17-31-50(44)58)59-35-21-28-45-25-14-18-32-51(45)59/h9-11,13-14,16-17,20,22,24-25,27,30-31,33-36,38-41,44,47,50,52,61H,1,12,15,18-19,21,23,26,28-29,32,37H2,2-8H3/b56-10+.
What are the key properties of 2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine?
2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine has a molecular weight of 857.28 g/mol, XLogP of 16.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4a,8a-dihydronaphthalen-1-yl)-9,10-ditert-butyl-6-N-[(E)-1-(2-ethenylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-6-N-(3,4,5,6-tetrahydronaphthalen-1-yl)-2-N-(3,4,7,8-tetrahydronaphthalen-1-yl)-2,3,8a,9-tetrahydroanthracene-2,6-diamine is sourced from PubChem (CID 89071223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).