2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine

C56H102N2 — CID 140552753

IUPAC2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine
SMILESCCC(C)C1CCC2C(C1)C(N(C1CCC(C)CC1)C1CCC(C(C)(C)C)CC1)C1CCC(C(C)CC)CC1C2N(C1CCC(C)CC1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C56H102N2/c1-13-39(5)41-19-33-49-51(35-41)53(57(45-25-15-37(3)16-26-45)47-29-21-43(22-30-47)55(7,8)9)50-34-20-42(40(6)14-2)36-52(50)54(49)58(46-27-17-38(4)18-28-46)48-31-23-44(24-32-48)56(10,11)12/h37-54H,13-36H2,1-12H3
InChIKeyADJWSTASUVITNA-UHFFFAOYSA-N
MW803.45 g/mol
LogP15.87
Rot. Bonds10

About 2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine

2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine (PubChem CID 140552753) has the molecular formula C56H102N2 and a molecular weight of 803.45 g/mol. Its IUPAC name is 2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine.

Molecular Properties

Compound Name2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine
PubChem CID140552753
Molecular FormulaC56H102N2
Molecular Weight803.45 g/mol
Exact Mass802.80
IUPAC Name2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine
SMILESCCC(C)C1CCC2C(C1)C(N(C1CCC(C)CC1)C1CCC(C(C)(C)C)CC1)C1CCC(C(C)CC)CC1C2N(C1CCC(C)CC1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C56H102N2/c1-13-39(5)41-19-33-49-51(35-41)53(57(45-25-15-37(3)16-26-45)47-29-21-43(22-30-47)55(7,8)9)50-34-20-42(40(6)14-2)36-52(50)54(49)58(46-27-17-38(4)18-28-46)48-31-23-44(24-32-48)56(10,11)12/h37-54H,13-36H2,1-12H3
InChIKeyADJWSTASUVITNA-UHFFFAOYSA-N
XLogP15.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.45
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine with MolForge

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Related Compounds

2,6-di(butan-2-yl)-9-N,10-N-bis(4-butoxycyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine
CID 140552729
2,7-ditert-butyl-9-N,9-N,10-N,10-N-tetrakis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine
CID 140552770
2,6-ditert-butyl-9-N,10-N-bis[4-(4-hexylcyclohexyl)cyclohexyl]-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine
CID 140552752
2,6-ditert-butyl-9-N,10-N-bis(4-methylcyclohexyl)-9-N,10-N-bis(2,3,4,6-tetramethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine
CID 140552704
1-butan-2-yl-4-methylcyclohexane
CID 20676481
1-N,3-N,6-N,8-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
CID 140550175
1-tert-butyl-4-methylcyclohexane;methane;propane
CID 143180691
1-butan-2-yl-3-methylcyclopentane;ethane;methane;phosphane
CID 162271463
1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)
CID 158485591
1-N,1-N,6-N,6-N-tetrakis[4-(4-tert-butylcyclohexyl)cyclohexyl]-3-N,8-N-bis(4-methylcyclohexyl)-3-N,8-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
CID 140550394
tert-butylcyclopropane;1-cyclopropylethylcyclopropane
CID 157166349
1-tert-butyl-4-methylcyclohexane;hydrobromide
CID 70497409

Frequently Asked Questions

What is the IUPAC name of 2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine?
The IUPAC name of 2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine (CID 140552753) is 2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine.
What is the SMILES notation for 2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine?
The canonical SMILES for 2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine is CCC(C)C1CCC2C(C1)C(N(C1CCC(C)CC1)C1CCC(C(C)(C)C)CC1)C1CCC(C(C)CC)CC1C2N(C1CCC(C)CC1)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine?
The InChIKey is ADJWSTASUVITNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H102N2/c1-13-39(5)41-19-33-49-51(35-41)53(57(45-25-15-37(3)16-26-45)47-29-21-43(22-30-47)55(7,8)9)50-34-20-42(40(6)14-2)36-52(50)54(49)58(46-27-17-38(4)18-28-46)48-31-23-44(24-32-48)56(10,11)12/h37-54H,13-36H2,1-12H3.
What are the key properties of 2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine?
2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine has a molecular weight of 803.45 g/mol, XLogP of 15.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(butan-2-yl)-9-N,10-N-bis(4-tert-butylcyclohexyl)-9-N,10-N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-9,10-diamine is sourced from PubChem (CID 140552753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).