4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane

C35H65N5 — CID 90952503

IUPAC4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane
SMILESCC1C2CC3NC(CC4NC(CC5NC(CC6NC(CC(N2)C1C)C(C)C6C)C(C)C5C)C(C)C4C)C(C)C3C
InChIInChI=1S/C35H65N5/c1-16-17(2)27-12-29-20(5)21(6)31(38-29)14-33-24(9)25(10)35(40-33)15-34-23(8)22(7)32(39-34)13-30-19(4)18(3)28(37-30)11-26(16)36-27/h16-40H,11-15H2,1-10H3
InChIKeyICUPHIAVZTVSQZ-UHFFFAOYSA-N
MW555.94 g/mol
LogP5.01
Rot. Bonds

About 4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane

4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane (PubChem CID 90952503) has the molecular formula C35H65N5 and a molecular weight of 555.94 g/mol. Its IUPAC name is 4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane.

Molecular Properties

Compound Name4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane
PubChem CID90952503
Molecular FormulaC35H65N5
Molecular Weight555.94 g/mol
Exact Mass555.52
IUPAC Name4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane
SMILESCC1C2CC3NC(CC4NC(CC5NC(CC6NC(CC(N2)C1C)C(C)C6C)C(C)C5C)C(C)C4C)C(C)C3C
InChIInChI=1S/C35H65N5/c1-16-17(2)27-12-29-20(5)21(6)31(38-29)14-33-24(9)25(10)35(40-33)15-34-23(8)22(7)32(39-34)13-30-19(4)18(3)28(37-30)11-26(16)36-27/h16-40H,11-15H2,1-10H3
InChIKeyICUPHIAVZTVSQZ-UHFFFAOYSA-N
XLogP5.01
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.94
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane?
The IUPAC name of 4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane (CID 90952503) is 4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane.
What is the SMILES notation for 4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane?
The canonical SMILES for 4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane is CC1C2CC3NC(CC4NC(CC5NC(CC6NC(CC(N2)C1C)C(C)C6C)C(C)C5C)C(C)C4C)C(C)C3C.
What is the InChIKey of 4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane?
The InChIKey is ICUPHIAVZTVSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65N5/c1-16-17(2)27-12-29-20(5)21(6)31(38-29)14-33-24(9)25(10)35(40-33)15-34-23(8)22(7)32(39-34)13-30-19(4)18(3)28(37-30)11-26(16)36-27/h16-40H,11-15H2,1-10H3.
What are the key properties of 4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane?
4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane has a molecular weight of 555.94 g/mol, XLogP of 5.01, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10,14,15,19,20,24,25-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane is sourced from PubChem (CID 90952503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).