4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile

C40H20N6 — CID 89309824

IUPAC4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccncc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2cnccc2n6-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C40H20N6/c41-19-23-1-7-27(8-2-23)45-33-13-15-43-21-31(33)39-29-11-6-26-18-36-40(30-12-5-25(17-35(39)45)37(29)38(26)30)32-22-44-16-14-34(32)46(36)28-9-3-24(20-42)4-10-28/h1-18,21-22H
InChIKeyPESAHDVUMXVEPQ-UHFFFAOYSA-N
MW584.64 g/mol
LogP9.31
Rot. Bonds2

About 4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile

4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile (PubChem CID 89309824) has the molecular formula C40H20N6 and a molecular weight of 584.64 g/mol. Its IUPAC name is 4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile
PubChem CID89309824
Molecular FormulaC40H20N6
Molecular Weight584.64 g/mol
Exact Mass584.17
IUPAC Name4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccncc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2cnccc2n6-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C40H20N6/c41-19-23-1-7-27(8-2-23)45-33-13-15-43-21-31(33)39-29-11-6-26-18-36-40(30-12-5-25(17-35(39)45)37(29)38(26)30)32-22-44-16-14-34(32)46(36)28-9-3-24(20-42)4-10-28/h1-18,21-22H
InChIKeyPESAHDVUMXVEPQ-UHFFFAOYSA-N
XLogP9.31
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile with MolForge

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Related Compounds

4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline
CID 89309441
9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
CID 89310022
9-(4-methoxyphenyl)-23-(4-methylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
CID 89308904
9-phenyl-6-(7-phenylpyren-2-yl)carbazole-3-carbonitrile;9-phenyl-6-(7-pyridin-3-ylpyren-2-yl)carbazole-3-carbonitrile
CID 157324768
9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 121422973
4-(3,8-dichlorobenzo[b]carbazol-5-yl)benzonitrile
CID 139573003
9-[6-(3,6-dicyanocarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole-3,6-dicarbonitrile
CID 89064655
N-methyl-N,9-diphenyl-6,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaen-16-amine
CID 89309469
8-[4-[[4-[[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59344142
4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 59399298
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
9-(9,9-dimethylfluoren-2-yl)-6,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 89309453

Frequently Asked Questions

What is the IUPAC name of 4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile?
The IUPAC name of 4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile (CID 89309824) is 4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile.
What is the SMILES notation for 4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile?
The canonical SMILES for 4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile is N#Cc1ccc(-n2c3ccncc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2cnccc2n6-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile?
The InChIKey is PESAHDVUMXVEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N6/c41-19-23-1-7-27(8-2-23)45-33-13-15-43-21-31(33)39-29-11-6-26-18-36-40(30-12-5-25(17-35(39)45)37(29)38(26)30)32-22-44-16-14-34(32)46(36)28-9-3-24(20-42)4-10-28/h1-18,21-22H.
What are the key properties of 4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile?
4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile has a molecular weight of 584.64 g/mol, XLogP of 9.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[23-(4-cyanophenyl)-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]benzonitrile is sourced from PubChem (CID 89309824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).