13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene

About 13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene

13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene (PubChem CID 118569454) has the molecular formula C31H22N4O and a molecular weight of 466.54 g/mol. Its IUPAC name is 13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene.

Molecular Properties

Compound Name	13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene
PubChem CID	118569454
Molecular Formula	C31H22N4O
Molecular Weight	466.54 g/mol
Exact Mass	466.18
IUPAC Name	13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene
SMILES	Cc1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3ccccc3c3nc(C)[nH]c43)ccc12
InChI	InChI=1S/C31H22N4O/c1-16-32-27-15-36-31-21-10-7-18(13-20(21)9-12-25(31)28(27)33-16)19-8-11-24-26(14-19)22-5-3-4-6-23(22)29-30(24)35-17(2)34-29/h3-14H,15H2,1-2H3,(H,32,33)(H,34,35)
InChIKey	RHJVJOXQCXQTNF-UHFFFAOYSA-N
XLogP	7.59
TPSA	66.59 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?

The IUPAC name of 13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene (CID 118569454) is 13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene.

What is the SMILES notation for 13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?

The canonical SMILES for 13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene is Cc1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3ccccc3c3nc(C)[nH]c43)ccc12.

What is the InChIKey of 13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?

The InChIKey is RHJVJOXQCXQTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O/c1-16-32-27-15-36-31-21-10-7-18(13-20(21)9-12-25(31)28(27)33-16)19-8-11-24-26(14-19)22-5-3-4-6-23(22)29-30(24)35-17(2)34-29/h3-14H,15H2,1-2H3,(H,32,33)(H,34,35).

What are the key properties of 13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?

13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene has a molecular weight of 466.54 g/mol, XLogP of 7.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene is sourced from PubChem (CID 118569454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).