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

C50H90N2 — CID 140552770

IUPAC2,7-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
SMILESCC1CCC(N(C2CCC(C)CC2)C2C3CCC(C(C)(C)C)CC3C(N(C3CCC(C)CC3)C3CCC(C)CC3)C3CC(C(C)(C)C)CCC32)CC1
InChIInChI=1S/C50H90N2/c1-33-11-21-39(22-12-33)51(40-23-13-34(2)14-24-40)47-43-29-19-37(49(5,6)7)31-45(43)48(46-32-38(50(8,9)10)20-30-44(46)47)52(41-25-15-35(3)16-26-41)42-27-17-36(4)18-28-42/h33-48H,11-32H2,1-10H3
InChIKeyPQEFFZRGLGUIOH-UHFFFAOYSA-N
MW719.28 g/mol
LogP13.81
Rot. Bonds6

About 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

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 (PubChem CID 140552770) has the molecular formula C50H90N2 and a molecular weight of 719.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,7-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
PubChem CID140552770
Molecular FormulaC50H90N2
Molecular Weight719.28 g/mol
Exact Mass718.71
IUPAC Name2,7-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
SMILESCC1CCC(N(C2CCC(C)CC2)C2C3CCC(C(C)(C)C)CC3C(N(C3CCC(C)CC3)C3CCC(C)CC3)C3CC(C(C)(C)C)CCC32)CC1
InChIInChI=1S/C50H90N2/c1-33-11-21-39(22-12-33)51(40-23-13-34(2)14-24-40)47-43-29-19-37(49(5,6)7)31-45(43)48(46-32-38(50(8,9)10)20-30-44(46)47)52(41-25-15-35(3)16-26-41)42-27-17-36(4)18-28-42/h33-48H,11-32H2,1-10H3
InChIKeyPQEFFZRGLGUIOH-UHFFFAOYSA-N
XLogP13.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.28
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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-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-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-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
1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)
CID 158485591
1-tert-butyl-4-methylcyclohexane;hydrobromide
CID 70497409
1-tert-butyl-4-methylcyclohexane;ethane;methane
CID 143180692
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
3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 91406207
1-tert-butyl-4-methylcyclohexane;methane;propane
CID 143180691
1,3-ditert-butylcyclopentane;ethane
CID 161179598
4-[1-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-(4-hydroxycyclohexyl)ethyl]cyclohexan-1-ol
CID 140828603

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(N(C2CCC(C)CC2)C2C3CCC(C(C)(C)C)CC3C(N(C3CCC(C)CC3)C3CCC(C)CC3)C3CC(C(C)(C)C)CCC32)CC1.
What is the InChIKey of 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?
The InChIKey is PQEFFZRGLGUIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H90N2/c1-33-11-21-39(22-12-33)51(40-23-13-34(2)14-24-40)47-43-29-19-37(49(5,6)7)31-45(43)48(46-32-38(50(8,9)10)20-30-44(46)47)52(41-25-15-35(3)16-26-41)42-27-17-36(4)18-28-42/h33-48H,11-32H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 719.28 g/mol, XLogP of 13.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140552770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).