4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

C30H20N6 — CID 58202809

IUPAC4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
SMILESc1ccc2c(c1)c1cnccc1n1cc(CCc3cn4c5ccncc5c5ccccc5c4n3)nc21
InChIInChI=1S/C30H20N6/c1-3-7-23-21(5-1)25-15-31-13-11-27(25)35-17-19(33-29(23)35)9-10-20-18-36-28-12-14-32-16-26(28)22-6-2-4-8-24(22)30(36)34-20/h1-8,11-18H,9-10H2
InChIKeyODFNASBCUCKEAO-UHFFFAOYSA-N
MW464.53 g/mol
LogP6.17
Rot. Bonds3

About 4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (PubChem CID 58202809) has the molecular formula C30H20N6 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.

Molecular Properties

Compound Name4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
PubChem CID58202809
Molecular FormulaC30H20N6
Molecular Weight464.53 g/mol
Exact Mass464.17
IUPAC Name4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
SMILESc1ccc2c(c1)c1cnccc1n1cc(CCc3cn4c5ccncc5c5ccccc5c4n3)nc21
InChIInChI=1S/C30H20N6/c1-3-7-23-21(5-1)25-15-31-13-11-27(25)35-17-19(33-29(23)35)9-10-20-18-36-28-12-14-32-16-26(28)22-6-2-4-8-24(22)30(36)34-20/h1-8,11-18H,9-10H2
InChIKeyODFNASBCUCKEAO-UHFFFAOYSA-N
XLogP6.17
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene with MolForge

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Related Compounds

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CID 58202861
10-methyl-4-[2-(10-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-4-yl)ethyl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
CID 140693827
10-fluoro-4-[2-(10-fluoro-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-4-yl)ethyl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
CID 58202884
11-fluoro-2-[2-(11-fluoro-12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)ethyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 58202854
5-methylbenzo[c][1,6]naphthyridin-6-one
CID 10727152
5-(7-pyrido[4,3-b]indol-5-ylheptyl)pyrido[4,3-b]indole
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imidazo[1,2-f]phenanthridin-2-yl(trimethyl)azanium
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4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene
CID 146641531
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CID 59480507
8-[4-[(4-carbazol-9-ylphenyl)methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59344139
5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
The IUPAC name of 4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (CID 58202809) is 4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.
What is the SMILES notation for 4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
The canonical SMILES for 4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is c1ccc2c(c1)c1cnccc1n1cc(CCc3cn4c5ccncc5c5ccccc5c4n3)nc21.
What is the InChIKey of 4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
The InChIKey is ODFNASBCUCKEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N6/c1-3-7-23-21(5-1)25-15-31-13-11-27(25)35-17-19(33-29(23)35)9-10-20-18-36-28-12-14-32-16-26(28)22-6-2-4-8-24(22)30(36)34-20/h1-8,11-18H,9-10H2.
What are the key properties of 4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene has a molecular weight of 464.53 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 58202809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).