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

C40H28N3S+ — CID 145021188

IUPAC12-(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
SMILESc1ccc2c(c1)NC(c1cccc3c1sc1ccccc13)C(n1c3ccc4ccccc4c3c3c4ccccc4ccc31)[NH2+]2
InChIInChI=1S/C40H27N3S/c1-3-12-26-24(10-1)20-22-33-36(26)37-27-13-4-2-11-25(27)21-23-34(37)43(33)40-38(41-31-17-6-7-18-32(31)42-40)30-16-9-15-29-28-14-5-8-19-35(28)44-39(29)30/h1-23,38,40-42H/p+1
InChIKeyAPHNXUCFLUQOTA-UHFFFAOYSA-O
MW582.75 g/mol
LogP10.03
Rot. Bonds2

About 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

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 (PubChem CID 145021188) has the molecular formula C40H28N3S+ and a molecular weight of 582.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID145021188
Molecular FormulaC40H28N3S+
Molecular Weight582.75 g/mol
Exact Mass582.20
IUPAC Name12-(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
SMILESc1ccc2c(c1)NC(c1cccc3c1sc1ccccc13)C(n1c3ccc4ccccc4c3c3c4ccccc4ccc31)[NH2+]2
InChIInChI=1S/C40H27N3S/c1-3-12-26-24(10-1)20-22-33-36(26)37-27-13-4-2-11-25(27)21-23-34(37)43(33)40-38(41-31-17-6-7-18-32(31)42-40)30-16-9-15-29-28-14-5-8-19-35(28)44-39(29)30/h1-23,38,40-42H/p+1
InChIKeyAPHNXUCFLUQOTA-UHFFFAOYSA-O
XLogP10.03
TPSA33.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

12-(3-dibenzothiophen-4-yl-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 145021189
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
4-cyclopropyldibenzothiophene
CID 54752889
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
7-[3-[4-(2-dibenzothiophen-4-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzo[c]carbazole
CID 166915900
1-cyclohexyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027978
12-[4-(6-dibenzothiophen-4-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-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 145156440
12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155039962
12-(4-dibenzothiophen-4-ylphenyl)-9-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 121246467
ethene;12-methyl-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 145210762
2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine
CID 144995517
12-dibenzothiophen-2-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 118488623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)NC(c1cccc3c1sc1ccccc13)C(n1c3ccc4ccccc4c3c3c4ccccc4ccc31)[NH2+]2.
What is the InChIKey of 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?
The InChIKey is APHNXUCFLUQOTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H27N3S/c1-3-12-26-24(10-1)20-22-33-36(26)37-27-13-4-2-11-25(27)21-23-34(37)43(33)40-38(41-31-17-6-7-18-32(31)42-40)30-16-9-15-29-28-14-5-8-19-35(28)44-39(29)30/h1-23,38,40-42H/p+1.
What are the key properties of 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?
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 has a molecular weight of 582.75 g/mol, XLogP of 10.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145021188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).