3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

C30H20N2 — CID 154591764

IUPAC3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
SMILESCc1nc2cc(-c3cc4ccccc4c4ccccc34)cc3c(C)nc4cccc1c4c23
InChIInChI=1S/C30H20N2/c1-17-21-12-7-13-27-29(21)30-25(18(2)31-27)15-20(16-28(30)32-17)26-14-19-8-3-4-9-22(19)23-10-5-6-11-24(23)26/h3-16H,1-2H3
InChIKeyORIUBVPOMAECMZ-UHFFFAOYSA-N
MW408.50 g/mol
LogP7.96
Rot. Bonds1

About 3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (PubChem CID 154591764) has the molecular formula C30H20N2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.

Molecular Properties

Compound Name3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
PubChem CID154591764
Molecular FormulaC30H20N2
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
SMILESCc1nc2cc(-c3cc4ccccc4c4ccccc34)cc3c(C)nc4cccc1c4c23
InChIInChI=1S/C30H20N2/c1-17-21-12-7-13-27-29(21)30-25(18(2)31-27)15-20(16-28(30)32-17)26-14-19-8-3-4-9-22(19)23-10-5-6-11-24(23)26/h3-16H,1-2H3
InChIKeyORIUBVPOMAECMZ-UHFFFAOYSA-N
XLogP7.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The IUPAC name of 3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (CID 154591764) is 3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.
What is the SMILES notation for 3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The canonical SMILES for 3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is Cc1nc2cc(-c3cc4ccccc4c4ccccc34)cc3c(C)nc4cccc1c4c23.
What is the InChIKey of 3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The InChIKey is ORIUBVPOMAECMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2/c1-17-21-12-7-13-27-29(21)30-25(18(2)31-27)15-20(16-28(30)32-17)26-14-19-8-3-4-9-22(19)23-10-5-6-11-24(23)26/h3-16H,1-2H3.
What are the key properties of 3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene has a molecular weight of 408.50 g/mol, XLogP of 7.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dimethyl-6-phenanthren-9-yl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is sourced from PubChem (CID 154591764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).