20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene

C49H34N4 — CID 165101385

IUPAC20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene
SMILESNc1cccc2c1[nH]c1ccccc1c1ccccc1c1ccccc21.c1ccc2c(c1)c1ccccc1c1cccc3ncn(c4ccccc24)c31
InChIInChI=1S/C25H16N2.C24H18N2/c1-3-10-19-17(8-1)18-9-2-4-11-20(18)22-13-7-14-23-25(22)27(16-26-23)24-15-6-5-12-21(19)24;25-22-14-7-13-21-19-11-4-2-9-17(19)16-8-1-3-10-18(16)20-12-5-6-15-23(20)26-24(21)22/h1-16H;1-15,26H,25H2
InChIKeyYJSKVQDDBAWKAX-UHFFFAOYSA-N
MW678.84 g/mol
LogP12.84
Rot. Bonds

About 20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene

20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene (PubChem CID 165101385) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene.

Molecular Properties

Compound Name20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene
PubChem CID165101385
Molecular FormulaC49H34N4
Molecular Weight678.84 g/mol
Exact Mass678.28
IUPAC Name20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene
SMILESNc1cccc2c1[nH]c1ccccc1c1ccccc1c1ccccc21.c1ccc2c(c1)c1ccccc1c1cccc3ncn(c4ccccc24)c31
InChIInChI=1S/C25H16N2.C24H18N2/c1-3-10-19-17(8-1)18-9-2-4-11-20(18)22-13-7-14-23-25(22)27(16-26-23)24-15-6-5-12-21(19)24;25-22-14-7-13-21-19-11-4-2-9-17(19)16-8-1-3-10-18(16)20-12-5-6-15-23(20)26-24(21)22/h1-16H;1-15,26H,25H2
InChIKeyYJSKVQDDBAWKAX-UHFFFAOYSA-N
XLogP12.84
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 512.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene?
The IUPAC name of 20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene (CID 165101385) is 20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene.
What is the SMILES notation for 20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene?
The canonical SMILES for 20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene is Nc1cccc2c1[nH]c1ccccc1c1ccccc1c1ccccc21.c1ccc2c(c1)c1ccccc1c1cccc3ncn(c4ccccc24)c31.
What is the InChIKey of 20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene?
The InChIKey is YJSKVQDDBAWKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2.C24H18N2/c1-3-10-19-17(8-1)18-9-2-4-11-20(18)22-13-7-14-23-25(22)27(16-26-23)24-15-6-5-12-21(19)24;25-22-14-7-13-21-19-11-4-2-9-17(19)16-8-1-3-10-18(16)20-12-5-6-15-23(20)26-24(21)22/h1-16H;1-15,26H,25H2.
What are the key properties of 20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene?
20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene has a molecular weight of 678.84 g/mol, XLogP of 12.84, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene is sourced from PubChem (CID 165101385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).