16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile

C31H24N6O2 — CID 102032108

IUPAC16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile
SMILESCOc1cc2c(cc1OC)C1=C(C#N)C(c3ccccc3)c3c(ncn4nc(-c5ccccc5)nc34)N1CC2
InChIInChI=1S/C31H24N6O2/c1-38-24-15-21-13-14-36-28(22(21)16-25(24)39-2)23(17-32)26(19-9-5-3-6-10-19)27-30(36)33-18-37-31(27)34-29(35-37)20-11-7-4-8-12-20/h3-12,15-16,18,26H,13-14H2,1-2H3
InChIKeyMBVWAOAGTDETMQ-UHFFFAOYSA-N
MW512.57 g/mol
LogP5.25
Rot. Bonds4

About 16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile

16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile (PubChem CID 102032108) has the molecular formula C31H24N6O2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile.

Molecular Properties

Compound Name16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile
PubChem CID102032108
Molecular FormulaC31H24N6O2
Molecular Weight512.57 g/mol
Exact Mass512.20
IUPAC Name16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile
SMILESCOc1cc2c(cc1OC)C1=C(C#N)C(c3ccccc3)c3c(ncn4nc(-c5ccccc5)nc34)N1CC2
InChIInChI=1S/C31H24N6O2/c1-38-24-15-21-13-14-36-28(22(21)16-25(24)39-2)23(17-32)26(19-9-5-3-6-10-19)27-30(36)33-18-37-31(27)34-29(35-37)20-11-7-4-8-12-20/h3-12,15-16,18,26H,13-14H2,1-2H3
InChIKeyMBVWAOAGTDETMQ-UHFFFAOYSA-N
XLogP5.25
TPSA88.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile with MolForge

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Related Compounds

4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile
CID 102032102
(9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 41067448
1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 40971474
(9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 40954823
2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile
CID 3380851
N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide
CID 5308260
13-(2-methoxyphenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 3928237
6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872
2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine
CID 57353814
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2024583
(2S)-6-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40969423
2-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 3460110

Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile?
The IUPAC name of 16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile (CID 102032108) is 16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile.
What is the SMILES notation for 16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile?
The canonical SMILES for 16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile is COc1cc2c(cc1OC)C1=C(C#N)C(c3ccccc3)c3c(ncn4nc(-c5ccccc5)nc34)N1CC2.
What is the InChIKey of 16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile?
The InChIKey is MBVWAOAGTDETMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6O2/c1-38-24-15-21-13-14-36-28(22(21)16-25(24)39-2)23(17-32)26(19-9-5-3-6-10-19)27-30(36)33-18-37-31(27)34-29(35-37)20-11-7-4-8-12-20/h3-12,15-16,18,26H,13-14H2,1-2H3.
What are the key properties of 16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile?
16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile has a molecular weight of 512.57 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile is sourced from PubChem (CID 102032108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).