4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile

C41H24N4 — CID 139361725

IUPAC4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)cc2)cc1
InChIInChI=1S/C41H24N4/c42-25-26-13-15-28(16-14-26)39-40(44-37-12-6-5-11-36(37)43-39)29-17-20-32(21-18-29)45-38-24-31-9-2-1-8-30(31)23-35(38)34-22-19-27-7-3-4-10-33(27)41(34)45/h1-24H
InChIKeyGHZMXZWDXPDWHG-UHFFFAOYSA-N
MW572.67 g/mol
LogP10.24
Rot. Bonds3

About 4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile

4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile (PubChem CID 139361725) has the molecular formula C41H24N4 and a molecular weight of 572.67 g/mol. Its IUPAC name is 4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile
PubChem CID139361725
Molecular FormulaC41H24N4
Molecular Weight572.67 g/mol
Exact Mass572.20
IUPAC Name4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)cc2)cc1
InChIInChI=1S/C41H24N4/c42-25-26-13-15-28(16-14-26)39-40(44-37-12-6-5-11-36(37)43-39)29-17-20-32(21-18-29)45-38-24-31-9-2-1-8-30(31)23-35(38)34-22-19-27-7-3-4-10-33(27)41(34)45/h1-24H
InChIKeyGHZMXZWDXPDWHG-UHFFFAOYSA-N
XLogP10.24
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile with MolForge

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Related Compounds

2-benzo[b]carbazol-5-yl-5-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]benzo[b]carbazole
CID 146375026
16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 139322662
2-benzo[a]carbazol-11-yl-5-[6-(3-naphthalen-1-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole;2-benzo[a]carbazol-11-yl-5-[6-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 159658375
11-phenyl-8-[9-(3-phenylquinoxalin-2-yl)carbazol-3-yl]benzo[a]carbazole
CID 155114491
4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile
CID 152885616
9-benzo[a]carbazol-11-yl-5-(3-dibenzofuran-3-ylquinoxalin-2-yl)benzo[b]carbazole
CID 146375308
28-phenyl-23-[22-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-6-yl]-14-[4-(4-phenylquinazolin-2-yl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21(26),22,24-tridecaene
CID 138533201
4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile
CID 146617362
3-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130258443
4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-2-yl)phenyl]-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 161489719
13-[4-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130259984
2-benzo[a]carbazol-11-yl-5-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 146375421

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile?
The IUPAC name of 4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile (CID 139361725) is 4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile is N#Cc1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)cc2)cc1.
What is the InChIKey of 4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile?
The InChIKey is GHZMXZWDXPDWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4/c42-25-26-13-15-28(16-14-26)39-40(44-37-12-6-5-11-36(37)43-39)29-17-20-32(21-18-29)45-38-24-31-9-2-1-8-30(31)23-35(38)34-22-19-27-7-3-4-10-33(27)41(34)45/h1-24H.
What are the key properties of 4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile?
4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile has a molecular weight of 572.67 g/mol, XLogP of 10.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]quinoxalin-2-yl]benzonitrile is sourced from PubChem (CID 139361725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).