4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C42H24N6 — CID 58037696

IUPAC4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESc1cc(-c2ccc3c4ccccc4n4c5ccccc5nc4c3c2)nc(-c2cc3c(cn2)c2ccccc2n2c4ccccc4nc32)c1
InChIInChI=1S/C42H24N6/c1-5-16-37-27(10-1)26-21-20-25(22-29(26)41-45-34-12-3-7-18-39(34)47(37)41)32-14-9-15-33(44-32)36-23-30-31(24-43-36)28-11-2-6-17-38(28)48-40-19-8-4-13-35(40)46-42(30)48/h1-24H
InChIKeyHPPHAQZYVVPWRY-UHFFFAOYSA-N
MW612.70 g/mol
LogP10.03
Rot. Bonds2

About 4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 58037696) has the molecular formula C42H24N6 and a molecular weight of 612.70 g/mol. Its IUPAC name is 4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
PubChem CID58037696
Molecular FormulaC42H24N6
Molecular Weight612.70 g/mol
Exact Mass612.21
IUPAC Name4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESc1cc(-c2ccc3c4ccccc4n4c5ccccc5nc4c3c2)nc(-c2cc3c(cn2)c2ccccc2n2c4ccccc4nc32)c1
InChIInChI=1S/C42H24N6/c1-5-16-37-27(10-1)26-21-20-25(22-29(26)41-45-34-12-3-7-18-39(34)47(37)41)32-14-9-15-33(44-32)36-23-30-31(24-43-36)28-11-2-6-17-38(28)48-40-19-8-4-13-35(40)46-42(30)48/h1-24H
InChIKeyHPPHAQZYVVPWRY-UHFFFAOYSA-N
XLogP10.03
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 58037696) is 4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is c1cc(-c2ccc3c4ccccc4n4c5ccccc5nc4c3c2)nc(-c2cc3c(cn2)c2ccccc2n2c4ccccc4nc32)c1.
What is the InChIKey of 4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is HPPHAQZYVVPWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6/c1-5-16-37-27(10-1)26-21-20-25(22-29(26)41-45-34-12-3-7-18-39(34)47(37)41)32-14-9-15-33(44-32)36-23-30-31(24-43-36)28-11-2-6-17-38(28)48-40-19-8-4-13-35(40)46-42(30)48/h1-24H.
What are the key properties of 4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 612.70 g/mol, XLogP of 10.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(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-decaen-4-yl)-2-pyridinyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 58037696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).