12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene

C28H18ClN3 — CID 144963706

IUPAC12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
SMILESClc1nc2ccccc2nc1N1c2ccc3ccccc3c2C2c3ccccc3C=CC21
InChIInChI=1S/C28H18ClN3/c29-27-28(31-22-12-6-5-11-21(22)30-27)32-23-15-13-17-7-1-3-9-19(17)25(23)26-20-10-4-2-8-18(20)14-16-24(26)32/h1-16,23,25H
InChIKeyFWJBWIJHRRDSMG-UHFFFAOYSA-N
MW431.93 g/mol
LogP7.12
Rot. Bonds1

About 12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene

12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene (PubChem CID 144963706) has the molecular formula C28H18ClN3 and a molecular weight of 431.93 g/mol. Its IUPAC name is 12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
PubChem CID144963706
Molecular FormulaC28H18ClN3
Molecular Weight431.93 g/mol
Exact Mass431.12
IUPAC Name12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
SMILESClc1nc2ccccc2nc1N1c2ccc3ccccc3c2C2c3ccccc3C=CC21
InChIInChI=1S/C28H18ClN3/c29-27-28(31-22-12-6-5-11-21(22)30-27)32-23-15-13-17-7-1-3-9-19(17)25(23)26-20-10-4-2-8-18(20)14-16-24(26)32/h1-16,23,25H
InChIKeyFWJBWIJHRRDSMG-UHFFFAOYSA-N
XLogP7.12
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.93
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene with MolForge

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Related Compounds

12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
CID 145156407
12-[4-(4-phenylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
CID 146360669
12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
CID 129149887
12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
CID 156553818
1-(1H-inden-1-yl)-2-propylnaphthalene
CID 21095753
23-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-2(7),3,5,8,10,12,14,16,18(22),19-decaene
CID 166896382
13-chloro-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,9,16,18,20,22-nonaene
CID 15965597
7-(3-chloroquinoxalin-2-yl)-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 118492934
N-[[2-(1H-inden-1-yl)naphthalen-1-yl]methyl]aniline
CID 23015745
1-[2-(1H-inden-1-yl)naphthalen-1-yl]propan-1-one
CID 139946423
2-[9-(3-chloroquinoxalin-2-yl)carbazol-2-yl]-9-phenylcarbazole
CID 121255091
acetic acid;[1-(2-diphenylphosphanyl-1,2-dihydronaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium
CID 163198946

Frequently Asked Questions

What is the IUPAC name of 12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene?
The IUPAC name of 12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene (CID 144963706) is 12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene.
What is the SMILES notation for 12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene?
The canonical SMILES for 12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene is Clc1nc2ccccc2nc1N1c2ccc3ccccc3c2C2c3ccccc3C=CC21.
What is the InChIKey of 12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene?
The InChIKey is FWJBWIJHRRDSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClN3/c29-27-28(31-22-12-6-5-11-21(22)30-27)32-23-15-13-17-7-1-3-9-19(17)25(23)26-20-10-4-2-8-18(20)14-16-24(26)32/h1-16,23,25H.
What are the key properties of 12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene?
12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene has a molecular weight of 431.93 g/mol, XLogP of 7.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene is sourced from PubChem (CID 144963706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).