5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene

C26H18N2 — CID 170037845

IUPAC5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
SMILESCc1ccc2c3cc(C)cc4c3n(c2c1)c1cccc2c3ccccc3n4c21
InChIInChI=1S/C26H18N2/c1-15-10-11-18-20-12-16(2)14-24-26(20)28(23(18)13-15)22-9-5-7-19-17-6-3-4-8-21(17)27(24)25(19)22/h3-14H,1-2H3
InChIKeyVKPDTFYCBTWLJA-UHFFFAOYSA-N
MW358.44 g/mol
LogP6.86
Rot. Bonds

About 5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene

5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene (PubChem CID 170037845) has the molecular formula C26H18N2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
PubChem CID170037845
Molecular FormulaC26H18N2
Molecular Weight358.44 g/mol
Exact Mass358.15
IUPAC Name5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
SMILESCc1ccc2c3cc(C)cc4c3n(c2c1)c1cccc2c3ccccc3n4c21
InChIInChI=1S/C26H18N2/c1-15-10-11-18-20-12-16(2)14-24-26(20)28(23(18)13-15)22-9-5-7-19-17-6-3-4-8-21(17)27(24)25(19)22/h3-14H,1-2H3
InChIKeyVKPDTFYCBTWLJA-UHFFFAOYSA-N
XLogP6.86
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene with MolForge

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Related Compounds

5-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 59221908
10,23-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaene
CID 170037800
12,24,29-trimethyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene
CID 170187647
16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene
CID 166694290
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 166692123
23-methyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene
CID 170187674
33-carbazol-9-yl-1,13,20-triazadecacyclo[18.16.2.12,6.07,12.014,19.021,26.027,38.030,37.031,36.013,39]nonatriaconta-2,4,6(39),7,9,11,14,16,18,21,23,25,27(38),28,30(37),31(36),32,34-octadecaene
CID 162480548
2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one
CID 146639154
10-methyl-6-[4-(3-methylcarbazol-9-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 154980236
11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 171595238

Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene?
The IUPAC name of 5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene (CID 170037845) is 5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene is Cc1ccc2c3cc(C)cc4c3n(c2c1)c1cccc2c3ccccc3n4c21.
What is the InChIKey of 5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene?
The InChIKey is VKPDTFYCBTWLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2/c1-15-10-11-18-20-12-16(2)14-24-26(20)28(23(18)13-15)22-9-5-7-19-17-6-3-4-8-21(17)27(24)25(19)22/h3-14H,1-2H3.
What are the key properties of 5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene?
5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene has a molecular weight of 358.44 g/mol, XLogP of 6.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 170037845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).