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

C72H130N2 — CID 140552752

IUPAC2,6-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
SMILESCCCCCCC1CCC(C2CCC(N(C3CCC(C)CC3)C3C4CCC(C(C)(C)C)CC4C(N(C4CCC(C)CC4)C4CCC(C5CCC(CCCCCC)CC5)CC4)C4CCC(C(C)(C)C)CC43)CC2)CC1
InChIInChI=1S/C72H130N2/c1-11-13-15-17-19-53-25-29-55(30-26-53)57-33-43-63(44-34-57)73(61-39-21-51(3)22-40-61)69-65-47-37-60(72(8,9)10)50-68(65)70(66-48-38-59(49-67(66)69)71(5,6)7)74(62-41-23-52(4)24-42-62)64-45-35-58(36-46-64)56-31-27-54(28-32-56)20-18-16-14-12-2/h51-70H,11-50H2,1-10H3
InChIKeyPEYAHMSOVCMBDP-UHFFFAOYSA-N
MW1023.85 g/mol
LogP21.33
Rot. Bonds18

About 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

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 (PubChem CID 140552752) has the molecular formula C72H130N2 and a molecular weight of 1023.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID140552752
Molecular FormulaC72H130N2
Molecular Weight1023.85 g/mol
Exact Mass1023.02
IUPAC Name2,6-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
SMILESCCCCCCC1CCC(C2CCC(N(C3CCC(C)CC3)C3C4CCC(C(C)(C)C)CC4C(N(C4CCC(C)CC4)C4CCC(C5CCC(CCCCCC)CC5)CC4)C4CCC(C(C)(C)C)CC43)CC2)CC1
InChIInChI=1S/C72H130N2/c1-11-13-15-17-19-53-25-29-55(30-26-53)57-33-43-63(44-34-57)73(61-39-21-51(3)22-40-61)69-65-47-37-60(72(8,9)10)50-68(65)70(66-48-38-59(49-67(66)69)71(5,6)7)74(62-41-23-52(4)24-42-62)64-45-35-58(36-46-64)56-31-27-54(28-32-56)20-18-16-14-12-2/h51-70H,11-50H2,1-10H3
InChIKeyPEYAHMSOVCMBDP-UHFFFAOYSA-N
XLogP21.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.85
LogP ≤ 521.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901
1-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428
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 140550336
1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine
CID 140550351
1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane
CID 164591345
3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-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 140550191
1-tert-butyl-4-tetradecylcyclohexane
CID 71420445
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
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-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC1CCC(C2CCC(N(C3CCC(C)CC3)C3C4CCC(C(C)(C)C)CC4C(N(C4CCC(C)CC4)C4CCC(C5CCC(CCCCCC)CC5)CC4)C4CCC(C(C)(C)C)CC43)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is PEYAHMSOVCMBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H130N2/c1-11-13-15-17-19-53-25-29-55(30-26-53)57-33-43-63(44-34-57)73(61-39-21-51(3)22-40-61)69-65-47-37-60(72(8,9)10)50-68(65)70(66-48-38-59(49-67(66)69)71(5,6)7)74(62-41-23-52(4)24-42-62)64-45-35-58(36-46-64)56-31-27-54(28-32-56)20-18-16-14-12-2/h51-70H,11-50H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 1023.85 g/mol, XLogP of 21.33, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140552752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).