6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine

C65H43N — CID 90250824

About 6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine

6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine (PubChem CID 90250824) has the molecular formula C65H43N and a molecular weight of 838.07 g/mol. Its IUPAC name is 6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine.

Molecular Properties

• Compound Name: 6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine
• PubChem CID: 90250824
• Molecular Formula: C65H43N
• Molecular Weight: 838.07 g/mol
• Exact Mass: 837.34
• IUPAC Name: 6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine
• SMILES: CC1(C)c2cc(-c3ccc(-c4ccc5ccc6c(N(c7ccccc7)c7ccc8ccccc8c7)ccc7ccc4c5c76)cc3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21
• InChI: InChI=1S/C65H43N/c1-65(2)60-37-46(28-32-54(60)59-38-57-52-18-10-8-16-50(52)51-17-9-11-19-53(51)58(57)39-61(59)65)41-20-22-42(23-21-41)49-31-25-43-27-34-56-62(35-29-44-26-33-55(49)63(43)64(44)56)66(47-14-4-3-5-15-47)48-30-24-40-12-6-7-13-45(40)36-48/h3-39H,1-2H3
• InChIKey: JXKGVZBQLOCBMV-UHFFFAOYSA-N
• XLogP: 18.31
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.07
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine?

The IUPAC name of 6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine (CID 90250824) is 6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine.

What is the SMILES notation for 6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine?

The canonical SMILES for 6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine is CC1(C)c2cc(-c3ccc(-c4ccc5ccc6c(N(c7ccccc7)c7ccc8ccccc8c7)ccc7ccc4c5c76)cc3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.

What is the InChIKey of 6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine?

The InChIKey is JXKGVZBQLOCBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H43N/c1-65(2)60-37-46(28-32-54(60)59-38-57-52-18-10-8-16-50(52)51-17-9-11-19-53(51)58(57)39-61(59)65)41-20-22-42(23-21-41)49-31-25-43-27-34-56-62(35-29-44-26-33-55(49)63(43)64(44)56)66(47-14-4-3-5-15-47)48-30-24-40-12-6-7-13-45(40)36-48/h3-39H,1-2H3.

What are the key properties of 6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine?

6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine has a molecular weight of 838.07 g/mol, XLogP of 18.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine is sourced from PubChem (CID 90250824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).