24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene

C50H36N4 — CID 139183295

IUPAC24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene
SMILESCc1c(C)c2cc3ccccc3n2c2nc3cc4ccccc4cc3cc12.Cc1c(C)c2cc3ccccc3n2c2nc3cc4ccccc4cc3cc12
InChIInChI=1S/2C25H18N2/c2*1-15-16(2)24-14-19-9-5-6-10-23(19)27(24)25-21(15)12-20-11-17-7-3-4-8-18(17)13-22(20)26-25/h2*3-14H,1-2H3
InChIKeyWIVXSHPFWMJJCH-UHFFFAOYSA-N
MW692.87 g/mol
LogP13.13
Rot. Bonds

About 24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene

24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene (PubChem CID 139183295) has the molecular formula C50H36N4 and a molecular weight of 692.87 g/mol. Its IUPAC name is 24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene
PubChem CID139183295
Molecular FormulaC50H36N4
Molecular Weight692.87 g/mol
Exact Mass692.29
IUPAC Name24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene
SMILESCc1c(C)c2cc3ccccc3n2c2nc3cc4ccccc4cc3cc12.Cc1c(C)c2cc3ccccc3n2c2nc3cc4ccccc4cc3cc12
InChIInChI=1S/2C25H18N2/c2*1-15-16(2)24-14-19-9-5-6-10-23(19)27(24)25-21(15)12-20-11-17-7-3-4-8-18(17)13-22(20)26-25/h2*3-14H,1-2H3
InChIKeyWIVXSHPFWMJJCH-UHFFFAOYSA-N
XLogP13.13
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene with MolForge

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Related Compounds

2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 139436081
6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene
CID 155769763
30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.013,18.023,31.024,29]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,31-pentadecaene
CID 139436351
2,12-diazaheptacyclo[15.12.0.02,10.03,8.011,16.019,28.021,26]nonacosa-1(29),3,5,7,9,11(16),12,14,17,19,21,23,25,27-tetradecaene
CID 140949348
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037984
16-methyl-16-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene
CID 126749251
5-methyl-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 177120080
benzo[b]acridine
CID 6451416
ethane;4-methyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 145358346
10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile
CID 139436396
1,2,3-trimethylanthracene
CID 3034428
6-(3-methylphenyl)benzimidazolo[2,1-a]isoquinoline
CID 138980951

Frequently Asked Questions

What is the IUPAC name of 24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene?
The IUPAC name of 24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene (CID 139183295) is 24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene.
What is the SMILES notation for 24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene?
The canonical SMILES for 24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene is Cc1c(C)c2cc3ccccc3n2c2nc3cc4ccccc4cc3cc12.Cc1c(C)c2cc3ccccc3n2c2nc3cc4ccccc4cc3cc12.
What is the InChIKey of 24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene?
The InChIKey is WIVXSHPFWMJJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H18N2/c2*1-15-16(2)24-14-19-9-5-6-10-23(19)27(24)25-21(15)12-20-11-17-7-3-4-8-18(17)13-22(20)26-25/h2*3-14H,1-2H3.
What are the key properties of 24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene?
24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene has a molecular weight of 692.87 g/mol, XLogP of 13.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene is sourced from PubChem (CID 139183295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).