22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene

C39H20N4 — CID 140956089

IUPAC22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene
SMILES[C-]#[N+]c1cc2c(c([N+]#[C-])c1[N+]#[C-])c1c3ccccc3c3ccccc3c1c1c(-c3ccccc3)cc(-c3ccccc3)n21
InChIInChI=1S/C39H20N4/c1-40-31-23-33-36(38(42-3)37(31)41-2)34-28-20-12-10-18-26(28)27-19-11-13-21-29(27)35(34)39-30(24-14-6-4-7-15-24)22-32(43(33)39)25-16-8-5-9-17-25/h4-23H
InChIKeyGSXLOOILCIGBDM-UHFFFAOYSA-N
MW544.62 g/mol
LogP11.54
Rot. Bonds2

About 22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene

22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene (PubChem CID 140956089) has the molecular formula C39H20N4 and a molecular weight of 544.62 g/mol. Its IUPAC name is 22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene.

Molecular Properties

Compound Name22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene
PubChem CID140956089
Molecular FormulaC39H20N4
Molecular Weight544.62 g/mol
Exact Mass544.17
IUPAC Name22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene
SMILES[C-]#[N+]c1cc2c(c([N+]#[C-])c1[N+]#[C-])c1c3ccccc3c3ccccc3c1c1c(-c3ccccc3)cc(-c3ccccc3)n21
InChIInChI=1S/C39H20N4/c1-40-31-23-33-36(38(42-3)37(31)41-2)34-28-20-12-10-18-26(28)27-19-11-13-21-29(27)35(34)39-30(24-14-6-4-7-15-24)22-32(43(33)39)25-16-8-5-9-17-25/h4-23H
InChIKeyGSXLOOILCIGBDM-UHFFFAOYSA-N
XLogP11.54
TPSA17.49 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene with MolForge

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Related Compounds

16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene
CID 139436553
3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene
CID 139436539
13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile
CID 158467656
16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile
CID 139436424
13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 140956197
9-(2-phenylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene
CID 129299039
9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
CID 167336378
1,2-diisocyano-3-(4-phenylphenyl)benzene
CID 91137107
12-(2-phenylphenyl)-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359109
3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
CID 139436104
9,19-bis(2-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162758
13,14-diisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene
CID 140955971

Frequently Asked Questions

What is the IUPAC name of 22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene?
The IUPAC name of 22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene (CID 140956089) is 22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene.
What is the SMILES notation for 22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene?
The canonical SMILES for 22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene is [C-]#[N+]c1cc2c(c([N+]#[C-])c1[N+]#[C-])c1c3ccccc3c3ccccc3c1c1c(-c3ccccc3)cc(-c3ccccc3)n21.
What is the InChIKey of 22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene?
The InChIKey is GSXLOOILCIGBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20N4/c1-40-31-23-33-36(38(42-3)37(31)41-2)34-28-20-12-10-18-26(28)27-19-11-13-21-29(27)35(34)39-30(24-14-6-4-7-15-24)22-32(43(33)39)25-16-8-5-9-17-25/h4-23H.
What are the key properties of 22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene?
22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene has a molecular weight of 544.62 g/mol, XLogP of 11.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene is sourced from PubChem (CID 140956089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).