21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene

C39H21NO — CID 147000555

IUPAC21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene
SMILES[C-]#[N+]c1ccc2cc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)oc3ccc4ccccc4c35)ccc2c1
InChIInChI=1S/C39H21NO/c1-40-28-15-12-25-18-24(10-11-26(25)19-28)27-13-16-32-33(20-27)30-8-4-5-9-31(30)34-21-36-38(22-35(32)34)41-37-17-14-23-6-2-3-7-29(23)39(36)37/h2-22H
InChIKeyARYJKBNPYHJXRS-UHFFFAOYSA-N
MW519.60 g/mol
LogP11.57
Rot. Bonds1

About 21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene

21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene (PubChem CID 147000555) has the molecular formula C39H21NO and a molecular weight of 519.60 g/mol. Its IUPAC name is 21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene.

Molecular Properties

Compound Name21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene
PubChem CID147000555
Molecular FormulaC39H21NO
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Name21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene
SMILES[C-]#[N+]c1ccc2cc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)oc3ccc4ccccc4c35)ccc2c1
InChIInChI=1S/C39H21NO/c1-40-28-15-12-25-18-24(10-11-26(25)19-28)27-13-16-32-33(20-27)30-8-4-5-9-31(30)34-21-36-38(22-35(32)34)41-37-17-14-23-6-2-3-7-29(23)39(36)37/h2-22H
InChIKeyARYJKBNPYHJXRS-UHFFFAOYSA-N
XLogP11.57
TPSA17.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 511.57
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 21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene with MolForge

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Related Compounds

21-(6-phenylnaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene
CID 149209334
21-[9-(4-isocyanophenyl)perylen-3-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene
CID 164721177
21-[4-(6-phenanthren-2-ylnaphthalen-2-yl)phenyl]-14-oxaheptacyclo[15.12.0.03,15.04,13.06,11.018,23.024,29]nonacosa-1,3(15),4,6,8,10,12,16,18(23),19,21,24,26,28-tetradecaene
CID 164721197
19-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12,16-dioxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190197
26-(7-fluoranthen-8-yldibenzofuran-3-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaene
CID 164741587
10-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 154595990
21-[10-(10-pyren-1-ylanthracen-9-yl)anthracen-9-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene
CID 164721198
10-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 88568907
9-dibenzofuran-2-yl-3-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-yl)carbazole
CID 154600343
N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-4-phenylaniline
CID 170031307
2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran
CID 58569484
3-[10-(3-triphenylen-2-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 134487705

Frequently Asked Questions

What is the IUPAC name of 21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene?
The IUPAC name of 21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene (CID 147000555) is 21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene.
What is the SMILES notation for 21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene?
The canonical SMILES for 21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene is [C-]#[N+]c1ccc2cc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)oc3ccc4ccccc4c35)ccc2c1.
What is the InChIKey of 21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene?
The InChIKey is ARYJKBNPYHJXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21NO/c1-40-28-15-12-25-18-24(10-11-26(25)19-28)27-13-16-32-33(20-27)30-8-4-5-9-31(30)34-21-36-38(22-35(32)34)41-37-17-14-23-6-2-3-7-29(23)39(36)37/h2-22H.
What are the key properties of 21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene?
21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene has a molecular weight of 519.60 g/mol, XLogP of 11.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(6-isocyanonaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene is sourced from PubChem (CID 147000555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).