12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C40H25N3 — CID 170370004

IUPAC12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccccc2N2c3ccc4ccccc4c3-c3cccc4cccc2c34)cc1
InChIInChI=1S/C40H25N3/c1-2-13-28(14-3-1)39-40(42-33-21-8-7-20-32(33)41-39)30-18-6-9-22-34(30)43-35-23-11-16-27-15-10-19-31(37(27)35)38-29-17-5-4-12-26(29)24-25-36(38)43/h1-25H
InChIKeyFUAVJLVFIGRBPF-UHFFFAOYSA-N
MW547.66 g/mol
LogP10.72
Rot. Bonds3

About 12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 170370004) has the molecular formula C40H25N3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

Compound Name12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
PubChem CID170370004
Molecular FormulaC40H25N3
Molecular Weight547.66 g/mol
Exact Mass547.20
IUPAC Name12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccccc2N2c3ccc4ccccc4c3-c3cccc4cccc2c34)cc1
InChIInChI=1S/C40H25N3/c1-2-13-28(14-3-1)39-40(42-33-21-8-7-20-32(33)41-39)30-18-6-9-22-34(30)43-35-23-11-16-27-15-10-19-31(37(27)35)38-29-17-5-4-12-26(29)24-25-36(38)43/h1-25H
InChIKeyFUAVJLVFIGRBPF-UHFFFAOYSA-N
XLogP10.72
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene with MolForge

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Related Compounds

12-(3-carbazol-9-ylquinoxalin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 146214081
12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788802
N-[4-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 129133944
12-[1-(4-dibenzofuran-4-ylquinazolin-2-yl)naphthalen-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788761
12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 146214121
N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 129134061
12-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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-[5-[3-[3-(4-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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-[5-[3-(3-phenylphenyl)quinoxalin-2-yl]naphthalen-1-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 158438400
12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 158271052
12-[4-[3-(9-phenylcarbazol-3-yl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 155788920
2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155788567
14-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
CID 146390335
2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155789243

Frequently Asked Questions

What is the IUPAC name of 12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The IUPAC name of 12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 170370004) is 12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.
What is the SMILES notation for 12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The canonical SMILES for 12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is c1ccc(-c2nc3ccccc3nc2-c2ccccc2N2c3ccc4ccccc4c3-c3cccc4cccc2c34)cc1.
What is the InChIKey of 12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The InChIKey is FUAVJLVFIGRBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3/c1-2-13-28(14-3-1)39-40(42-33-21-8-7-20-32(33)41-39)30-18-6-9-22-34(30)43-35-23-11-16-27-15-10-19-31(37(27)35)38-29-17-5-4-12-26(29)24-25-36(38)43/h1-25H.
What are the key properties of 12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 547.66 g/mol, XLogP of 10.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(3-phenylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 170370004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).