6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine

C133H93Br2N3 — CID 159839238

About 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine

6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine (PubChem CID 159839238) has the molecular formula C133H93Br2N3 and a molecular weight of 1893.04 g/mol. Its IUPAC name is 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine.

Molecular Properties

• Compound Name: 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine
• PubChem CID: 159839238
• Molecular Formula: C133H93Br2N3
• Molecular Weight: 1893.04 g/mol
• Exact Mass: 1889.57
• IUPAC Name: 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine
• SMILES: Brc1ccc2c3ccc(Br)cc3c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3c2c1.C.c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c4cc(N(c5ccccc5)c5cccc6ccccc56)ccc4c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4c3c2-c2ccccc2)cc1.c1ccc(Nc2cccc3ccccc23)cc1
• InChI: InChI=1S/C74H50N2.C42H26Br2.C16H13N.CH4/c1-7-27-53(28-8-1)69-70(54-29-9-2-10-30-54)72(56-33-13-4-14-34-56)74-66-50-60(76(58-39-17-6-18-40-58)68-44-24-36-52-26-20-22-42-62(52)68)46-48-64(66)63-47-45-59(49-65(63)73(74)71(69)55-31-11-3-12-32-55)75(57-37-15-5-16-38-57)67-43-23-35-51-25-19-21-41-61(51)67;43-31-21-23-33-34-24-22-32(44)26-36(34)42-40(30-19-11-4-12-20-30)38(28-15-7-2-8-16-28)37(27-13-5-1-6-14-27)39(41(42)35(33)25-31)29-17-9-3-10-18-29;1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16;/h1-50H;1-26H;1-12,17H;1H4
• InChIKey: NOLXSSGPAIIZSE-UHFFFAOYSA-N
• XLogP: 39.62
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1893.04
LogP ≤ 5	39.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine?

The IUPAC name of 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine (CID 159839238) is 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine.

What is the SMILES notation for 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine?

The canonical SMILES for 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine is Brc1ccc2c3ccc(Br)cc3c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3c2c1.C.c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c4cc(N(c5ccccc5)c5cccc6ccccc56)ccc4c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4c3c2-c2ccccc2)cc1.c1ccc(Nc2cccc3ccccc23)cc1.

What is the InChIKey of 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine?

The InChIKey is NOLXSSGPAIIZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H50N2.C42H26Br2.C16H13N.CH4/c1-7-27-53(28-8-1)69-70(54-29-9-2-10-30-54)72(56-33-13-4-14-34-56)74-66-50-60(76(58-39-17-6-18-40-58)68-44-24-36-52-26-20-22-42-62(52)68)46-48-64(66)63-47-45-59(49-65(63)73(74)71(69)55-31-11-3-12-32-55)75(57-37-15-5-16-38-57)67-43-23-35-51-25-19-21-41-61(51)67;43-31-21-23-33-34-24-22-32(44)26-36(34)42-40(30-19-11-4-12-20-30)38(28-15-7-2-8-16-28)37(27-13-5-1-6-14-27)39(41(42)35(33)25-31)29-17-9-3-10-18-29;1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16;/h1-50H;1-26H;1-12,17H;1H4.

What are the key properties of 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine?

6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine has a molecular weight of 1893.04 g/mol, XLogP of 39.62, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;2-N,7-N-dinaphthalen-1-yl-2-N,7-N,9,10,11,12-hexakis-phenyltriphenylene-2,7-diamine;methane;N-phenylnaphthalen-1-amine is sourced from PubChem (CID 159839238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).