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

C56H102N2O2 — CID 140552729

IUPAC2,6-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
SMILESCCCCOC1CCC(N(C2CCC(C)CC2)C2C3CCC(C(C)CC)CC3C(N(C3CCC(C)CC3)C3CCC(OCCCC)CC3)C3CCC(C(C)CC)CC32)CC1
InChIInChI=1S/C56H102N2O2/c1-9-13-35-59-49-29-25-47(26-30-49)57(45-21-15-39(5)16-22-45)55-51-33-19-44(42(8)12-4)38-54(51)56(52-34-20-43(37-53(52)55)41(7)11-3)58(46-23-17-40(6)18-24-46)48-27-31-50(32-28-48)60-36-14-10-2/h39-56H,9-38H2,1-8H3
InChIKeyPLFCTDZEIOZWLM-UHFFFAOYSA-N
MW835.44 g/mol
LogP14.91
Rot. Bonds18

About 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

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 (PubChem CID 140552729) has the molecular formula C56H102N2O2 and a molecular weight of 835.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID140552729
Molecular FormulaC56H102N2O2
Molecular Weight835.44 g/mol
Exact Mass834.79
IUPAC Name2,6-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
SMILESCCCCOC1CCC(N(C2CCC(C)CC2)C2C3CCC(C(C)CC)CC3C(N(C3CCC(C)CC3)C3CCC(OCCCC)CC3)C3CCC(C(C)CC)CC32)CC1
InChIInChI=1S/C56H102N2O2/c1-9-13-35-59-49-29-25-47(26-30-49)57(45-21-15-39(5)16-22-45)55-51-33-19-44(42(8)12-4)38-54(51)56(52-34-20-43(37-53(52)55)41(7)11-3)58(46-23-17-40(6)18-24-46)48-27-31-50(32-28-48)60-36-14-10-2/h39-56H,9-38H2,1-8H3
InChIKeyPLFCTDZEIOZWLM-UHFFFAOYSA-N
XLogP14.91
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.44
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2,6-bis(1-adamantyl)-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 140552715
1-butoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 71106589
3,8-bis(4-tert-butylcyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octoxycyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
CID 140550383
1-butan-2-yl-4-methylcyclohexane
CID 20676481
1-butan-2-yl-3-methylcyclopentane;ethane;methane;phosphane
CID 162271463
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
1-(4-ethylhexoxy)-4-methylcyclohexane
CID 123446750
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
3,8-dibutoxy-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
CID 140550386
heptoxycyclopropane
CID 54099544
heptane;1-methyl-4-propan-2-ylcyclohexane
CID 145172646

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC1CCC(N(C2CCC(C)CC2)C2C3CCC(C(C)CC)CC3C(N(C3CCC(C)CC3)C3CCC(OCCCC)CC3)C3CCC(C(C)CC)CC32)CC1.
What is the InChIKey of 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?
The InChIKey is PLFCTDZEIOZWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H102N2O2/c1-9-13-35-59-49-29-25-47(26-30-49)57(45-21-15-39(5)16-22-45)55-51-33-19-44(42(8)12-4)38-54(51)56(52-34-20-43(37-53(52)55)41(7)11-3)58(46-23-17-40(6)18-24-46)48-27-31-50(32-28-48)60-36-14-10-2/h39-56H,9-38H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 835.44 g/mol, XLogP of 14.91, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140552729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).