6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine

C46H35N — CID 146699452

About 6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine

6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine (PubChem CID 146699452) has the molecular formula C46H35N and a molecular weight of 601.79 g/mol. Its IUPAC name is 6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine.

Molecular Properties

• Compound Name: 6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine
• PubChem CID: 146699452
• Molecular Formula: C46H35N
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.28
• IUPAC Name: 6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine
• SMILES: CC1(C)c2cc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc3c2-c2c1cc(N(c1ccccc1)c1ccccc1)cc2C3(C)C
• InChI: InChI=1S/C46H35N/c1-45(2)37-24-33(32-22-30-20-18-28-12-11-13-29-19-21-31(23-32)42(30)41(28)29)25-38-43(37)44-39(45)26-36(27-40(44)46(38,3)4)47(34-14-7-5-8-15-34)35-16-9-6-10-17-35/h5-27H,1-4H3
• InChIKey: QSWPWYZPKFOGCI-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	12.67
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 6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine?

The IUPAC name of 6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine (CID 146699452) is 6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine.

What is the SMILES notation for 6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine?

The canonical SMILES for 6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine is CC1(C)c2cc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc3c2-c2c1cc(N(c1ccccc1)c1ccccc1)cc2C3(C)C.

What is the InChIKey of 6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine?

The InChIKey is QSWPWYZPKFOGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N/c1-45(2)37-24-33(32-22-30-20-18-28-12-11-13-29-19-21-31(23-32)42(30)41(28)29)25-38-43(37)44-39(45)26-36(27-40(44)46(38,3)4)47(34-14-7-5-8-15-34)35-16-9-6-10-17-35/h5-27H,1-4H3.

What are the key properties of 6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine?

6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine has a molecular weight of 601.79 g/mol, XLogP of 12.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine is sourced from PubChem (CID 146699452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).