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

C55H29NO — CID 164721177

About 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

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 (PubChem CID 164721177) has the molecular formula C55H29NO and a molecular weight of 719.84 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164721177
• Molecular Formula: C55H29NO
• Molecular Weight: 719.84 g/mol
• Exact Mass: 719.22
• IUPAC Name: 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
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c4cccc5c(-c6ccc7c(c6)c6ccccc6c6cc8c(cc76)oc6ccc7ccccc7c68)ccc(c6cccc2c36)c54)cc1
• InChI: InChI=1S/C55H29NO/c1-56-34-20-16-32(17-21-34)35-23-25-45-44-15-7-13-42-36(24-26-46(54(42)44)43-14-6-12-41(35)53(43)45)33-18-22-40-47(28-33)38-10-4-5-11-39(38)48-29-50-52(30-49(40)48)57-51-27-19-31-8-2-3-9-37(31)55(50)51/h2-30H
• InChIKey: MVLQHUKBSWHZAN-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 17.50 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.84
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]c1ccc(-c2ccc3c4cccc5c(-c6ccc7c(c6)c6ccccc6c6cc8c(cc76)oc6ccc7ccccc7c68)ccc(c6cccc2c36)c54)cc1.

What is the InChIKey of 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?

The InChIKey is MVLQHUKBSWHZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29NO/c1-56-34-20-16-32(17-21-34)35-23-25-45-44-15-7-13-42-36(24-26-46(54(42)44)43-14-6-12-41(35)53(43)45)33-18-22-40-47(28-33)38-10-4-5-11-39(38)48-29-50-52(30-49(40)48)57-51-27-19-31-8-2-3-9-37(31)55(50)51/h2-30H.

What are the key properties of 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?

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 has a molecular weight of 719.84 g/mol, XLogP of 16.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164721177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).