14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene

C29H33N7 — CID 72623591

IUPAC14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene
SMILESCCC1=C(C)C2=NC1=CN1C=CN(C=c3ccc([nH]3)=CN3C=CN(C=c4[nH]c(c(C)c4CC)=C2)C3)C1
InChIInChI=1S/C29H33N7/c1-5-24-20(3)26-13-27-21(4)25(6-2)29(32-27)17-36-12-10-34(19-36)15-23-8-7-22(30-23)14-33-9-11-35(18-33)16-28(24)31-26/h7-17,30-31H,5-6,18-19H2,1-4H3
InChIKeyAEXLQBKTZFRJLV-UHFFFAOYSA-N
MW479.63 g/mol
LogP2.04
Rot. Bonds2

About 14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene

14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene (PubChem CID 72623591) has the molecular formula C29H33N7 and a molecular weight of 479.63 g/mol. Its IUPAC name is 14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene.

Molecular Properties

Compound Name14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene
PubChem CID72623591
Molecular FormulaC29H33N7
Molecular Weight479.63 g/mol
Exact Mass479.28
IUPAC Name14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene
SMILESCCC1=C(C)C2=NC1=CN1C=CN(C=c3ccc([nH]3)=CN3C=CN(C=c4[nH]c(c(C)c4CC)=C2)C3)C1
InChIInChI=1S/C29H33N7/c1-5-24-20(3)26-13-27-21(4)25(6-2)29(32-27)17-36-12-10-34(19-36)15-23-8-7-22(30-23)14-33-9-11-35(18-33)16-28(24)31-26/h7-17,30-31H,5-6,18-19H2,1-4H3
InChIKeyAEXLQBKTZFRJLV-UHFFFAOYSA-N
XLogP2.04
TPSA56.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene with MolForge

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Related Compounds

Imidazolylporphyrin
CID 136393213
Octaethylporphycene
CID 129735293
Octaethylporphyrinium dichloride
CID 135393967
Methyl imidazolyl porphyrin
CID 168499686
(7Z,11Z,16Z)-1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene
CID 9858182
1,18,22,23,24-Pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-2,4,6,8(23),9,11,13(22),14,16,19-decaene
CID 9922817
12,15,25,26,28,29-Hexazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5(29),6,8,10,13,16,18,20,22(25),23-dodecaene
CID 10110202
1,23,27,28,29,30-Hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,8(29),9,11,13(28),14,16,18(27),19,21,24-tridecaene
CID 10178481
(2Z,6Z,12Z,16Z,21Z)-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene
CID 10200725
1,13,16,28,32,33,35,36-Octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-2,4,6(36),7,9,11,14,17,19,21,23(32),24,26,29-tetradecaene
CID 10227218
7,10,22,25,30,32,33,35-Octazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1(30),2(35),3,5,8,11,13,15,17(32),18,20,23,26,28-tetradecaene
CID 10276217
7,10,17,20,25,27,29-Heptazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,8,11,13,15,18,21,23-undecaene
CID 10293199

Frequently Asked Questions

What is the IUPAC name of 14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene?
The IUPAC name of 14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene (CID 72623591) is 14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene.
What is the SMILES notation for 14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene?
The canonical SMILES for 14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene is CCC1=C(C)C2=NC1=CN1C=CN(C=c3ccc([nH]3)=CN3C=CN(C=c4[nH]c(c(C)c4CC)=C2)C3)C1.
What is the InChIKey of 14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene?
The InChIKey is AEXLQBKTZFRJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7/c1-5-24-20(3)26-13-27-21(4)25(6-2)29(32-27)17-36-12-10-34(19-36)15-23-8-7-22(30-23)14-33-9-11-35(18-33)16-28(24)31-26/h7-17,30-31H,5-6,18-19H2,1-4H3.
What are the key properties of 14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene?
14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene has a molecular weight of 479.63 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene is sourced from PubChem (CID 72623591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).