12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene

C44H34N3+ — CID 145085188

IUPAC12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene
SMILESC1=Cc2ccc3c(c2CC1)c1c2ccccc2ccc1n3C1[NH2+]c2ccccc2NC1c1ccc(-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C44H33N3/c1-2-12-33-27-34(22-19-28(33)9-1)29-17-20-32(21-18-29)43-44(46-38-16-8-7-15-37(38)45-43)47-39-25-23-30-10-3-5-13-35(30)41(39)42-36-14-6-4-11-31(36)24-26-40(42)47/h1-5,7-13,15-27,43-46H,6,14H2/p+1
InChIKeyWRMFMBTYAVTNRG-UHFFFAOYSA-O
MW604.78 g/mol
LogP10.29
Rot. Bonds3

About 12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene

12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene (PubChem CID 145085188) has the molecular formula C44H34N3+ and a molecular weight of 604.78 g/mol. Its IUPAC name is 12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene.

Molecular Properties

Compound Name12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene
PubChem CID145085188
Molecular FormulaC44H34N3+
Molecular Weight604.78 g/mol
Exact Mass604.27
IUPAC Name12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene
SMILESC1=Cc2ccc3c(c2CC1)c1c2ccccc2ccc1n3C1[NH2+]c2ccccc2NC1c1ccc(-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C44H33N3/c1-2-12-33-27-34(22-19-28(33)9-1)29-17-20-32(21-18-29)43-44(46-38-16-8-7-15-37(38)45-43)47-39-25-23-30-10-3-5-13-35(30)41(39)42-36-14-6-4-11-31(36)24-26-40(42)47/h1-5,7-13,15-27,43-46H,6,14H2/p+1
InChIKeyWRMFMBTYAVTNRG-UHFFFAOYSA-O
XLogP10.29
TPSA33.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-(3-dibenzothiophen-4-yl-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145021188
12-[3-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydroquinoxalin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163633279
9-(3,4-dihydrophenanthren-9-yl)-10-(4-naphthalen-2-ylphenyl)anthracene
CID 152841086
5-[10-(3-naphthalen-2-ylphenyl)-1,2-dihydroanthracen-9-yl]benzo[c]phenanthrene
CID 143811534
9-[4-(7,8-dihydronaphthalen-1-yl)-3-phenylphenyl]-10-naphthalen-2-ylanthracene
CID 143300944
2-[6-(1,2-dihydronaphtho[2,1-b][1]benzofuran-8-yl)dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 170220980
5-naphthalen-2-ylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 140710779
2-[3-(7,8-dihydronaphthalen-2-yl)-5-iodophenyl]naphthalene
CID 70959813
12-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166916791
12-[4-(6-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145156400
2-(4a,8a-dihydronaphthalen-2-yl)-3-(7,8-dihydronaphthalen-2-yl)-6,7-dinaphthalen-2-ylnaphthalene
CID 143742435
12-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,10,14,16,20-nonaene
CID 166917875

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene?
The IUPAC name of 12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene (CID 145085188) is 12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene.
What is the SMILES notation for 12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene?
The canonical SMILES for 12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene is C1=Cc2ccc3c(c2CC1)c1c2ccccc2ccc1n3C1[NH2+]c2ccccc2NC1c1ccc(-c2ccc3ccccc3c2)cc1.
What is the InChIKey of 12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene?
The InChIKey is WRMFMBTYAVTNRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H33N3/c1-2-12-33-27-34(22-19-28(33)9-1)29-17-20-32(21-18-29)43-44(46-38-16-8-7-15-37(38)45-43)47-39-25-23-30-10-3-5-13-35(30)41(39)42-36-14-6-4-11-31(36)24-26-40(42)47/h1-5,7-13,15-27,43-46H,6,14H2/p+1.
What are the key properties of 12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene?
12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene has a molecular weight of 604.78 g/mol, XLogP of 10.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4-naphthalen-2-ylphenyl)-1,2,3,4-tetrahydroquinoxalin-1-ium-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17-nonaene is sourced from PubChem (CID 145085188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).