17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C39H35N2O+ — CID 123439269

IUPAC17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESC=C1c2ccc(-c3ccc4c(c3)C(C)(C)c3cccc5c3N4c3ccccc3O5)cc2-c2cccc[n+]2C1(CC)CC
InChIInChI=1S/C39H35N2O/c1-6-39(7-2)25(3)28-20-18-26(23-29(28)32-14-10-11-22-40(32)39)27-19-21-33-31(24-27)38(4,5)30-13-12-17-36-37(30)41(33)34-15-8-9-16-35(34)42-36/h8-24H,3,6-7H2,1-2,4-5H3/q+1
InChIKeyXLOONFLCLMVWJZ-UHFFFAOYSA-N
MW547.72 g/mol
LogP10.06
Rot. Bonds3

About 17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 123439269) has the molecular formula C39H35N2O+ and a molecular weight of 547.72 g/mol. Its IUPAC name is 17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
PubChem CID123439269
Molecular FormulaC39H35N2O+
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC Name17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESC=C1c2ccc(-c3ccc4c(c3)C(C)(C)c3cccc5c3N4c3ccccc3O5)cc2-c2cccc[n+]2C1(CC)CC
InChIInChI=1S/C39H35N2O/c1-6-39(7-2)25(3)28-20-18-26(23-29(28)32-14-10-11-22-40(32)39)27-19-21-33-31(24-27)38(4,5)30-13-12-17-36-37(30)41(33)34-15-8-9-16-35(34)42-36/h8-24H,3,6-7H2,1-2,4-5H3/q+1
InChIKeyXLOONFLCLMVWJZ-UHFFFAOYSA-N
XLogP10.06
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170657044
14,14-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine
CID 170656255
N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170656216
4-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N,N-diphenylaniline
CID 170656809
18-[3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)-5-phenylphenyl]phenyl]-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 67951184
6,6-diethyl-12,12-dimethyl-7-methylidene-10-(4-propylphenyl)indeno[2,1-a]quinolizin-5-ium
CID 123357561
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]fluoren-2-amine
CID 58489858
14,14-dimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-amine
CID 170656714
14,14-dimethyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 67951191
9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3,14,14-trimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)phenyl]fluoren-2-amine
CID 170656402
14,14-dimethyl-N-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-amine
CID 170656265
3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
CID 170657015

Frequently Asked Questions

What is the IUPAC name of 17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 123439269) is 17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is C=C1c2ccc(-c3ccc4c(c3)C(C)(C)c3cccc5c3N4c3ccccc3O5)cc2-c2cccc[n+]2C1(CC)CC.
What is the InChIKey of 17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is XLOONFLCLMVWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N2O/c1-6-39(7-2)25(3)28-20-18-26(23-29(28)32-14-10-11-22-40(32)39)27-19-21-33-31(24-27)38(4,5)30-13-12-17-36-37(30)41(33)34-15-8-9-16-35(34)42-36/h8-24H,3,6-7H2,1-2,4-5H3/q+1.
What are the key properties of 17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 547.72 g/mol, XLogP of 10.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 123439269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).