9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene

C35H24N2 — CID 122427011

IUPAC9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene
SMILESCCc1nc2c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc3c4ccccc4n1c23
InChIInChI=1S/C35H24N2/c1-2-31-36-34-29(21-20-28-23-14-10-11-19-30(23)37(31)35(28)34)33-26-17-8-6-15-24(26)32(22-12-4-3-5-13-22)25-16-7-9-18-27(25)33/h3-21H,2H2,1H3
InChIKeyKIBVAGBDXCMINI-UHFFFAOYSA-N
MW472.59 g/mol
LogP9.28
Rot. Bonds3

About 9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene

9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene (PubChem CID 122427011) has the molecular formula C35H24N2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene.

Molecular Properties

Compound Name9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene
PubChem CID122427011
Molecular FormulaC35H24N2
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC Name9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene
SMILESCCc1nc2c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc3c4ccccc4n1c23
InChIInChI=1S/C35H24N2/c1-2-31-36-34-29(21-20-28-23-14-10-11-19-30(23)37(31)35(28)34)33-26-17-8-6-15-24(26)32(22-12-4-3-5-13-22)25-16-7-9-18-27(25)33/h3-21H,2H2,1H3
InChIKeyKIBVAGBDXCMINI-UHFFFAOYSA-N
XLogP9.28
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene?
The IUPAC name of 9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene (CID 122427011) is 9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene.
What is the SMILES notation for 9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene?
The canonical SMILES for 9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene is CCc1nc2c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc3c4ccccc4n1c23.
What is the InChIKey of 9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene?
The InChIKey is KIBVAGBDXCMINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2/c1-2-31-36-34-29(21-20-28-23-14-10-11-19-30(23)37(31)35(28)34)33-26-17-8-6-15-24(26)32(22-12-4-3-5-13-22)25-16-7-9-18-27(25)33/h3-21H,2H2,1H3.
What are the key properties of 9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene?
9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene has a molecular weight of 472.59 g/mol, XLogP of 9.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene is sourced from PubChem (CID 122427011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).