9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne

C50H28N2 — CID 166702785

IUPAC9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne
SMILESc1ccc2c(c#1)c1c(c3ccccc3c3c4ccccc4n(-c4cccc5ccccc45)c31)c1c3ccccc3n(-c3cccc4ccccc34)c21
InChIInChI=1S/C50H28N2/c1-3-19-33-31(15-1)17-13-29-41(33)51-44-28-12-10-26-40(44)48-46-36-22-6-5-21-35(36)45-39-25-9-11-27-43(39)52(42-30-14-18-32-16-2-4-20-34(32)42)50(45)47(46)37-23-7-8-24-38(37)49(48)51/h1-6,8-22,24-30H
InChIKeyZGICPFITPHXOBP-UHFFFAOYSA-N
MW656.79 g/mol
LogP13.25
Rot. Bonds2

About 9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne

9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne (PubChem CID 166702785) has the molecular formula C50H28N2 and a molecular weight of 656.79 g/mol. Its IUPAC name is 9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne.

Molecular Properties

Compound Name9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne
PubChem CID166702785
Molecular FormulaC50H28N2
Molecular Weight656.79 g/mol
Exact Mass656.23
IUPAC Name9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne
SMILESc1ccc2c(c#1)c1c(c3ccccc3c3c4ccccc4n(-c4cccc5ccccc45)c31)c1c3ccccc3n(-c3cccc4ccccc34)c21
InChIInChI=1S/C50H28N2/c1-3-19-33-31(15-1)17-13-29-41(33)51-44-28-12-10-26-40(44)48-46-36-22-6-5-21-35(36)45-39-25-9-11-27-43(39)52(42-30-14-18-32-16-2-4-20-34(32)42)50(45)47(46)37-23-7-8-24-38(37)49(48)51/h1-6,8-22,24-30H
InChIKeyZGICPFITPHXOBP-UHFFFAOYSA-N
XLogP13.25
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne with MolForge

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Related Compounds

9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene
CID 135163071
11-(7,8-didehydronaphthalen-1-yl)-5-naphthalen-1-ylindolo[3,2-b]carbazole
CID 152929477
9-naphthalen-1-yl-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 135162926
9,25-dinaphthalen-1-yl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene;9,25-dinaphthalen-2-yl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene
CID 160857402
9-naphthalen-1-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503133
9-naphthalen-1-yl-1-(9-naphthalen-1-ylcarbazol-1-yl)carbazole
CID 134507274
5-naphthalen-1-yl-12-(6-phenylnaphthalen-1-yl)indolo[3,2-c]carbazole
CID 142482126
1-chloro-9-(9-naphthalen-1-ylcarbazol-1-yl)carbazole
CID 168807655
5-bromo-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole
CID 134530430
3-naphthalen-1-yl-11-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144609323
3-(4-carbazol-9-ylcarbazol-9-yl)-9-naphthalen-1-ylcarbazole
CID 134240253
6-naphthalen-1-ylthieno[2,3-c]carbazole
CID 123514574

Frequently Asked Questions

What is the IUPAC name of 9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne?
The IUPAC name of 9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne (CID 166702785) is 9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne.
What is the SMILES notation for 9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne?
The canonical SMILES for 9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne is c1ccc2c(c#1)c1c(c3ccccc3c3c4ccccc4n(-c4cccc5ccccc45)c31)c1c3ccccc3n(-c3cccc4ccccc34)c21.
What is the InChIKey of 9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne?
The InChIKey is ZGICPFITPHXOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2/c1-3-19-33-31(15-1)17-13-29-41(33)51-44-28-12-10-26-40(44)48-46-36-22-6-5-21-35(36)45-39-25-9-11-27-43(39)52(42-30-14-18-32-16-2-4-20-34(32)42)50(45)47(46)37-23-7-8-24-38(37)49(48)51/h1-6,8-22,24-30H.
What are the key properties of 9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne?
9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne has a molecular weight of 656.79 g/mol, XLogP of 13.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11(16),12,18(26),20,22,24,27,29,31-tetradecaen-14-yne is sourced from PubChem (CID 166702785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).