14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene

C46H26N4 — CID 58037844

IUPAC14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
SMILESc1ccc2cc3c(cc2c1)c1cc(-c2ccc4c(c2)c2cc5ccccc5cc2n2c5ccccc5nc42)ccc1c1nc2ccccc2n31
InChIInChI=1S/C46H26N4/c1-3-11-29-25-43-37(23-27(29)9-1)35-21-31(17-19-33(35)45-47-39-13-5-7-15-41(39)49(43)45)32-18-20-34-36(22-32)38-24-28-10-2-4-12-30(28)26-44(38)50-42-16-8-6-14-40(42)48-46(34)50/h1-26H
InChIKeyFYIALQIPIHNEJG-UHFFFAOYSA-N
MW634.74 g/mol
LogP11.87
Rot. Bonds1

About 14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene

14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 58037844) has the molecular formula C46H26N4 and a molecular weight of 634.74 g/mol. Its IUPAC name is 14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

Compound Name14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
PubChem CID58037844
Molecular FormulaC46H26N4
Molecular Weight634.74 g/mol
Exact Mass634.22
IUPAC Name14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
SMILESc1ccc2cc3c(cc2c1)c1cc(-c2ccc4c(c2)c2cc5ccccc5cc2n2c5ccccc5nc42)ccc1c1nc2ccccc2n31
InChIInChI=1S/C46H26N4/c1-3-11-29-25-43-37(23-27(29)9-1)35-21-31(17-19-33(35)45-47-39-13-5-7-15-41(39)49(43)45)32-18-20-34-36(22-32)38-24-28-10-2-4-12-30(28)26-44(38)50-42-16-8-6-14-40(42)48-46(34)50/h1-26H
InChIKeyFYIALQIPIHNEJG-UHFFFAOYSA-N
XLogP11.87
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The IUPAC name of 14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene (CID 58037844) is 14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene.
What is the SMILES notation for 14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The canonical SMILES for 14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene is c1ccc2cc3c(cc2c1)c1cc(-c2ccc4c(c2)c2cc5ccccc5cc2n2c5ccccc5nc42)ccc1c1nc2ccccc2n31.
What is the InChIKey of 14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The InChIKey is FYIALQIPIHNEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4/c1-3-11-29-25-43-37(23-27(29)9-1)35-21-31(17-19-33(35)45-47-39-13-5-7-15-41(39)49(43)45)32-18-20-34-36(22-32)38-24-28-10-2-4-12-30(28)26-44(38)50-42-16-8-6-14-40(42)48-46(34)50/h1-26H.
What are the key properties of 14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 634.74 g/mol, XLogP of 11.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-14-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 58037844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).