5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile

C60H34N4O5 — CID 140745766

IUPAC5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(N2c3ccc(-c4ccccc4)cc3Oc3cc4oc5ccccc5c4cc32)c2c(c1N1c3ccc(-c4ccccc4)cc3Oc3cc4oc5ccccc5c4cc31)C1CCC2O1
InChIInChI=1S/C60H34N4O5/c1-62-58-41(32-61)59(63-42-22-20-35(33-12-4-2-5-13-33)26-52(42)68-54-30-50-39(28-44(54)63)37-16-8-10-18-46(37)65-50)56-48-24-25-49(67-48)57(56)60(58)64-43-23-21-36(34-14-6-3-7-15-34)27-53(43)69-55-31-51-40(29-45(55)64)38-17-9-11-19-47(38)66-51/h2-23,26-31,48-49H,24-25H2
InChIKeyWLBFJSKIOWQNOI-UHFFFAOYSA-N
MW890.96 g/mol
LogP17.30
Rot. Bonds4

About 5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile

5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile (PubChem CID 140745766) has the molecular formula C60H34N4O5 and a molecular weight of 890.96 g/mol. Its IUPAC name is 5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile.

Molecular Properties

Compound Name5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile
PubChem CID140745766
Molecular FormulaC60H34N4O5
Molecular Weight890.96 g/mol
Exact Mass890.25
IUPAC Name5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(N2c3ccc(-c4ccccc4)cc3Oc3cc4oc5ccccc5c4cc32)c2c(c1N1c3ccc(-c4ccccc4)cc3Oc3cc4oc5ccccc5c4cc31)C1CCC2O1
InChIInChI=1S/C60H34N4O5/c1-62-58-41(32-61)59(63-42-22-20-35(33-12-4-2-5-13-33)26-52(42)68-54-30-50-39(28-44(54)63)37-16-8-10-18-46(37)65-50)56-48-24-25-49(67-48)57(56)60(58)64-43-23-21-36(34-14-6-3-7-15-34)27-53(43)69-55-31-51-40(29-45(55)64)38-17-9-11-19-47(38)66-51/h2-23,26-31,48-49H,24-25H2
InChIKeyWLBFJSKIOWQNOI-UHFFFAOYSA-N
XLogP17.30
TPSA88.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.96
LogP ≤ 517.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile with MolForge

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Related Compounds

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CID 122610008
5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile
CID 140745819
6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 140745717
6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile
CID 140745674
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680348
4-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
CID 172519416
5-isocyano-2,4-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 156680360
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2,8-di(dibenzofuran-3-yl)-10-(4-phenylphenyl)phenoxazine
CID 126612202
4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 172519218

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile?
The IUPAC name of 5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile (CID 140745766) is 5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile.
What is the SMILES notation for 5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile?
The canonical SMILES for 5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile is [C-]#[N+]c1c(C#N)c(N2c3ccc(-c4ccccc4)cc3Oc3cc4oc5ccccc5c4cc32)c2c(c1N1c3ccc(-c4ccccc4)cc3Oc3cc4oc5ccccc5c4cc31)C1CCC2O1.
What is the InChIKey of 5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile?
The InChIKey is WLBFJSKIOWQNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N4O5/c1-62-58-41(32-61)59(63-42-22-20-35(33-12-4-2-5-13-33)26-52(42)68-54-30-50-39(28-44(54)63)37-16-8-10-18-46(37)65-50)56-48-24-25-49(67-48)57(56)60(58)64-43-23-21-36(34-14-6-3-7-15-34)27-53(43)69-55-31-51-40(29-45(55)64)38-17-9-11-19-47(38)66-51/h2-23,26-31,48-49H,24-25H2.
What are the key properties of 5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile?
5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile has a molecular weight of 890.96 g/mol, XLogP of 17.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile is sourced from PubChem (CID 140745766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).