1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine

C40H68N2 — CID 140550308

IUPAC1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine
SMILESC1CCC(N(C2CCCCC2)C2CCC3C4C2CCC2CCCC(CC3N(C3CCCCC3)C3CCCCC3)C24)CC1
InChIInChI=1S/C40H68N2/c1-5-16-31(17-6-1)41(32-18-7-2-8-19-32)37-27-26-36-38(28-30-15-13-14-29-24-25-35(37)40(36)39(29)30)42(33-20-9-3-10-21-33)34-22-11-4-12-23-34/h29-40H,1-28H2
InChIKeyVYPGIHSBSAQSMB-UHFFFAOYSA-N
MW577.00 g/mol
LogP10.53
Rot. Bonds6

About 1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine

1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine (PubChem CID 140550308) has the molecular formula C40H68N2 and a molecular weight of 577.00 g/mol. Its IUPAC name is 1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine
PubChem CID140550308
Molecular FormulaC40H68N2
Molecular Weight577.00 g/mol
Exact Mass576.54
IUPAC Name1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine
SMILESC1CCC(N(C2CCCCC2)C2CCC3C4C2CCC2CCCC(CC3N(C3CCCCC3)C3CCCCC3)C24)CC1
InChIInChI=1S/C40H68N2/c1-5-16-31(17-6-1)41(32-18-7-2-8-19-32)37-27-26-36-38(28-30-15-13-14-29-24-25-35(37)40(36)39(29)30)42(33-20-9-3-10-21-33)34-22-11-4-12-23-34/h29-40H,1-28H2
InChIKeyVYPGIHSBSAQSMB-UHFFFAOYSA-N
XLogP10.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.00
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine?
The IUPAC name of 1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine (CID 140550308) is 1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine.
What is the SMILES notation for 1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine?
The canonical SMILES for 1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine is C1CCC(N(C2CCCCC2)C2CCC3C4C2CCC2CCCC(CC3N(C3CCCCC3)C3CCCCC3)C24)CC1.
What is the InChIKey of 1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine?
The InChIKey is VYPGIHSBSAQSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N2/c1-5-16-31(17-6-1)41(32-18-7-2-8-19-32)37-27-26-36-38(28-30-15-13-14-29-24-25-35(37)40(36)39(29)30)42(33-20-9-3-10-21-33)34-22-11-4-12-23-34/h29-40H,1-28H2.
What are the key properties of 1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine?
1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine has a molecular weight of 577.00 g/mol, XLogP of 10.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine is sourced from PubChem (CID 140550308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).