21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C47H30 — CID 176635167

About 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 176635167) has the molecular formula C47H30 and a molecular weight of 602.81 g/mol. Its IUPAC name is 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 176635167
• Molecular Formula: C47H30
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.28
• IUPAC Name: 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(Cc3cccc4ccccc34)c2c1[2H]
• InChI: InChI=1S/C47H30/c1-2-17-32-30(14-1)15-13-16-31(32)28-43-36-21-6-10-25-40(36)47(41-26-11-7-22-37(41)43)45-29-44-35-20-4-3-18-33(35)34-19-5-9-24-39(34)46(44)42-27-12-8-23-38(42)45/h1-27,29H,28H2/i6D,7D,10D,11D,21D,22D,25D,26D
• InChIKey: HLLOYDUWVIFIAA-ISIPLDFCSA-N
• XLogP: 13.02
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'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-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 176635167) is 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is [2H]c1c([2H])c([2H])c2c(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(Cc3cccc4ccccc34)c2c1[2H].

What is the InChIKey of 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is HLLOYDUWVIFIAA-ISIPLDFCSA-N. The full InChI is InChI=1S/C47H30/c1-2-17-32-30(14-1)15-13-16-31(32)28-43-36-21-6-10-25-40(36)47(41-26-11-7-22-37(41)43)45-29-44-35-20-4-3-18-33(35)34-19-5-9-24-39(34)46(44)42-27-12-8-23-38(42)45/h1-27,29H,28H2/i6D,7D,10D,11D,21D,22D,25D,26D.

What are the key properties of 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 602.81 g/mol, XLogP of 13.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 176635167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).