2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene

C35H45N5 — CID 12964119

IUPAC2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C35H45N5/c1-31(2)21-11-13-23(36-21)32(3,4)25-15-17-27(38-25)34(7,8)29-19-20-30(40-29)35(9,10)28-18-16-26(39-28)33(5,6)24-14-12-22(31)37-24/h11-20,36-40H,1-10H3
InChIKeyPIWWNKNNHBQHEI-UHFFFAOYSA-N
MW535.78 g/mol
LogP8.27
Rot. Bonds

About 2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene

2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene (PubChem CID 12964119) has the molecular formula C35H45N5 and a molecular weight of 535.78 g/mol. Its IUPAC name is 2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene.

Molecular Properties

Compound Name2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene
PubChem CID12964119
Molecular FormulaC35H45N5
Molecular Weight535.78 g/mol
Exact Mass535.37
IUPAC Name2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C35H45N5/c1-31(2)21-11-13-23(36-21)32(3,4)25-15-17-27(38-25)34(7,8)29-19-20-30(40-29)35(9,10)28-18-16-26(39-28)33(5,6)24-14-12-22(31)37-24/h11-20,36-40H,1-10H3
InChIKeyPIWWNKNNHBQHEI-UHFFFAOYSA-N
XLogP8.27
TPSA78.95 Ų
H-Bond Donors5
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.78
LogP ≤ 58.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 100

Analyze 2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene?
The IUPAC name of 2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene (CID 12964119) is 2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene.
What is the SMILES notation for 2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene?
The canonical SMILES for 2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene is CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2.
What is the InChIKey of 2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene?
The InChIKey is PIWWNKNNHBQHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5/c1-31(2)21-11-13-23(36-21)32(3,4)25-15-17-27(38-25)34(7,8)29-19-20-30(40-29)35(9,10)28-18-16-26(39-28)33(5,6)24-14-12-22(31)37-24/h11-20,36-40H,1-10H3.
What are the key properties of 2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene?
2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene has a molecular weight of 535.78 g/mol, XLogP of 8.27, 0 rotatable bonds, 5 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene is sourced from PubChem (CID 12964119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).