7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione

C30H14N8O2 — CID 58462193

IUPAC7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione
SMILES[C-]#[N+]c1nc2c(nc1[N+]#[C-])n(-c1ccccc1)c1nc3c(=O)c4ccccc4c(=O)c3nc1n2-c1ccccc1
InChIInChI=1S/C30H14N8O2/c1-31-25-26(32-2)36-30-29(35-25)37(17-11-5-3-6-12-17)27-28(38(30)18-13-7-4-8-14-18)34-22-21(33-27)23(39)19-15-9-10-16-20(19)24(22)40/h3-16H
InChIKeyYUFBTZJOGIFXNP-UHFFFAOYSA-N
MW518.50 g/mol
LogP5.28
Rot. Bonds2

About 7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione

7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione (PubChem CID 58462193) has the molecular formula C30H14N8O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is 7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione.

Molecular Properties

Compound Name7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione
PubChem CID58462193
Molecular FormulaC30H14N8O2
Molecular Weight518.50 g/mol
Exact Mass518.12
IUPAC Name7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione
SMILES[C-]#[N+]c1nc2c(nc1[N+]#[C-])n(-c1ccccc1)c1nc3c(=O)c4ccccc4c(=O)c3nc1n2-c1ccccc1
InChIInChI=1S/C30H14N8O2/c1-31-25-26(32-2)36-30-29(35-25)37(17-11-5-3-6-12-17)27-28(38(30)18-13-7-4-8-14-18)34-22-21(33-27)23(39)19-15-9-10-16-20(19)24(22)40/h3-16H
InChIKeyYUFBTZJOGIFXNP-UHFFFAOYSA-N
XLogP5.28
TPSA104.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione with MolForge

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Related Compounds

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CID 140956308
2-[5,6-diisocyano-3-(9-phenylcarbazol-2-yl)pyrazin-2-yl]-9-phenylcarbazole
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2-chloro-5-phenylpyrazino[2,3-c]isoquinolin-6-one
CID 146647879
13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 140956006
1,3-diphenylphenanthro[9,10-d]imidazol-2-one
CID 12809593
7,17-diphenyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone
CID 10073329
4,6-diamino-5-phenyl-1,3,5-triazin-2-one
CID 71395620
1,2-diphenylcyclohepta[d]imidazol-4-one
CID 10017572
7-methyl-1,2-diphenylpyrido[2,3-d]pyrimidin-4-one
CID 1490401
2-ethoxy-3-phenylquinazolin-4-one
CID 71404213
4-[4-(20-phenyl-2,10,12,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]sulfonylbenzonitrile
CID 175631557
5,7-diphenylquinolino[3,2-b]acridine-12,14-dione
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Frequently Asked Questions

What is the IUPAC name of 7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione?
The IUPAC name of 7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione (CID 58462193) is 7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione.
What is the SMILES notation for 7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione?
The canonical SMILES for 7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione is [C-]#[N+]c1nc2c(nc1[N+]#[C-])n(-c1ccccc1)c1nc3c(=O)c4ccccc4c(=O)c3nc1n2-c1ccccc1.
What is the InChIKey of 7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione?
The InChIKey is YUFBTZJOGIFXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14N8O2/c1-31-25-26(32-2)36-30-29(35-25)37(17-11-5-3-6-12-17)27-28(38(30)18-13-7-4-8-14-18)34-22-21(33-27)23(39)19-15-9-10-16-20(19)24(22)40/h3-16H.
What are the key properties of 7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione?
7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione has a molecular weight of 518.50 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diisocyano-4,11-diphenyl-2,4,6,9,11,13-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene-15,22-dione is sourced from PubChem (CID 58462193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).