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

C68H114N2O2 — CID 140552715

IUPAC2,6-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
SMILESCCCCOC1CCC(N(C2CCC(C)CC2)C2C3CCC(C45CC6CC(CC(C6)C4)C5)CC3C(N(C3CCC(C)CC3)C3CCC(OCCCC)CC3)C3CCC(C45CC6CC(CC(C6)C4)C5)CC32)CC1
InChIInChI=1S/C68H114N2O2/c1-5-7-29-71-59-23-19-57(20-24-59)69(55-15-9-45(3)10-16-55)65-61-27-13-54(68-42-50-34-51(43-68)36-52(35-50)44-68)38-64(61)66(62-28-14-53(37-63(62)65)67-39-47-31-48(40-67)33-49(32-47)41-67)70(56-17-11-46(4)12-18-56)58-21-25-60(26-22-58)72-30-8-6-2/h45-66H,5-44H2,1-4H3
InChIKeyXHLFJFQDDYWQBX-UHFFFAOYSA-N
MW991.67 g/mol
LogP17.25
Rot. Bonds16

About 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

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 (PubChem CID 140552715) has the molecular formula C68H114N2O2 and a molecular weight of 991.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID140552715
Molecular FormulaC68H114N2O2
Molecular Weight991.67 g/mol
Exact Mass990.89
IUPAC Name2,6-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
SMILESCCCCOC1CCC(N(C2CCC(C)CC2)C2C3CCC(C45CC6CC(CC(C6)C4)C5)CC3C(N(C3CCC(C)CC3)C3CCC(OCCCC)CC3)C3CCC(C45CC6CC(CC(C6)C4)C5)CC32)CC1
InChIInChI=1S/C68H114N2O2/c1-5-7-29-71-59-23-19-57(20-24-59)69(55-15-9-45(3)10-16-55)65-61-27-13-54(68-42-50-34-51(43-68)36-52(35-50)44-68)38-64(61)66(62-28-14-53(37-63(62)65)67-39-47-31-48(40-67)33-49(32-47)41-67)70(56-17-11-46(4)12-18-56)58-21-25-60(26-22-58)72-30-8-6-2/h45-66H,5-44H2,1-4H3
InChIKeyXHLFJFQDDYWQBX-UHFFFAOYSA-N
XLogP17.25
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.67
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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
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
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
2,7-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
butoxycyclobutane
CID 54057236
1-N,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
CID 140550216
1-ethoxy-4-hexoxycyclohexane
CID 147022477
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
1-(4-ethylhexoxy)-4-methylcyclohexane
CID 123446750

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC1CCC(N(C2CCC(C)CC2)C2C3CCC(C45CC6CC(CC(C6)C4)C5)CC3C(N(C3CCC(C)CC3)C3CCC(OCCCC)CC3)C3CCC(C45CC6CC(CC(C6)C4)C5)CC32)CC1.
What is the InChIKey of 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?
The InChIKey is XHLFJFQDDYWQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H114N2O2/c1-5-7-29-71-59-23-19-57(20-24-59)69(55-15-9-45(3)10-16-55)65-61-27-13-54(68-42-50-34-51(43-68)36-52(35-50)44-68)38-64(61)66(62-28-14-53(37-63(62)65)67-39-47-31-48(40-67)33-49(32-47)41-67)70(56-17-11-46(4)12-18-56)58-21-25-60(26-22-58)72-30-8-6-2/h45-66H,5-44H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 991.67 g/mol, XLogP of 17.25, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140552715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).