1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene

C24H26N6 — CID 90800297

IUPAC1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene
SMILESC1=CN2Cc3ccc([nH]3)Cc3ccc([nH]3)Cc3ccc([nH]3)Cc3ccc([nH]3)CN1C2
InChIInChI=1S/C24H26N6/c1-3-19-12-21-5-7-23(27-21)14-29-9-10-30(16-29)15-24-8-6-22(28-24)13-20-4-2-18(26-20)11-17(1)25-19/h1-10,25-28H,11-16H2
InChIKeyNECRYSHKWQROLA-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.83
Rot. Bonds

About 1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene

1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene (PubChem CID 90800297) has the molecular formula C24H26N6 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene.

Molecular Properties

Compound Name1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene
PubChem CID90800297
Molecular FormulaC24H26N6
Molecular Weight398.51 g/mol
Exact Mass398.22
IUPAC Name1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene
SMILESC1=CN2Cc3ccc([nH]3)Cc3ccc([nH]3)Cc3ccc([nH]3)Cc3ccc([nH]3)CN1C2
InChIInChI=1S/C24H26N6/c1-3-19-12-21-5-7-23(27-21)14-29-9-10-30(16-29)15-24-8-6-22(28-24)13-20-4-2-18(26-20)11-17(1)25-19/h1-10,25-28H,11-16H2
InChIKeyNECRYSHKWQROLA-UHFFFAOYSA-N
XLogP3.83
TPSA69.64 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene with MolForge

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Related Compounds

Porphyrin
CID 66868
Chlorin
CID 65106
Porphyrinogen
CID 9548659
21H,22H-Porphine
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Porphycene
CID 127650
Copper porphyrin
CID 57423943
Corrole
CID 6857582
Bilane
CID 9548777
Bacteriochlorin
CID 9548778
(6Z,11Z,15Z,20Z)-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene
CID 11966286
Isobacteriochlorin
CID 18725796
Fluoroporphyrin
CID 22311550

Frequently Asked Questions

What is the IUPAC name of 1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene?
The IUPAC name of 1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene (CID 90800297) is 1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene.
What is the SMILES notation for 1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene?
The canonical SMILES for 1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene is C1=CN2Cc3ccc([nH]3)Cc3ccc([nH]3)Cc3ccc([nH]3)Cc3ccc([nH]3)CN1C2.
What is the InChIKey of 1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene?
The InChIKey is NECRYSHKWQROLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6/c1-3-19-12-21-5-7-23(27-21)14-29-9-10-30(16-29)15-24-8-6-22(28-24)13-20-4-2-18(26-20)11-17(1)25-19/h1-10,25-28H,11-16H2.
What are the key properties of 1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene?
1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene has a molecular weight of 398.51 g/mol, XLogP of 3.83, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,23,27,28,29,30-hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-3,5,8,10,13,15,18,20,24-nonaene is sourced from PubChem (CID 90800297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).