2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene

C91H88Br2N2 — CID 159970813

About 2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene

2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene (PubChem CID 159970813) has the molecular formula C91H88Br2N2 and a molecular weight of 1369.53 g/mol. Its IUPAC name is 2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene.

Molecular Properties

• Compound Name: 2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene
• PubChem CID: 159970813
• Molecular Formula: C91H88Br2N2
• Molecular Weight: 1369.53 g/mol
• Exact Mass: 1366.53
• IUPAC Name: 2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene
• SMILES: CC(C)c1cc(Br)c2cc3c4c(cc(Br)c5ccc1c2c54)CCC3(C)C.Cc1cccc(C)c1Cc1ccccc1.Cc1cccc(C)c1N(c1ccccc1)c1cc(C(C)C)c2ccc3c(N(c4ccccc4)c4c(C)cccc4C)cc4c5c(cc1c2c35)C(C)(C)CC4
• InChI: InChI=1S/C52H50N2.C24H22Br2.C15H16/c1-32(2)42-31-46(54(39-23-13-10-14-24-39)51-35(5)19-16-20-36(51)6)43-30-44-47-37(27-28-52(44,7)8)29-45(41-26-25-40(42)48(43)49(41)47)53(38-21-11-9-12-22-38)50-33(3)17-15-18-34(50)4;1-12(2)16-11-20(26)17-10-18-21-13(7-8-24(18,3)4)9-19(25)15-6-5-14(16)22(17)23(15)21;1-12-7-6-8-13(2)15(12)11-14-9-4-3-5-10-14/h9-26,29-32H,27-28H2,1-8H3;5-6,9-12H,7-8H2,1-4H3;3-10H,11H2,1-2H3
• InChIKey: OENGVFNCGASJDE-UHFFFAOYSA-N
• XLogP: 27.45
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1369.53
LogP ≤ 5	27.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene?

The IUPAC name of 2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene (CID 159970813) is 2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene.

What is the SMILES notation for 2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene?

The canonical SMILES for 2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene is CC(C)c1cc(Br)c2cc3c4c(cc(Br)c5ccc1c2c54)CCC3(C)C.Cc1cccc(C)c1Cc1ccccc1.Cc1cccc(C)c1N(c1ccccc1)c1cc(C(C)C)c2ccc3c(N(c4ccccc4)c4c(C)cccc4C)cc4c5c(cc1c2c35)C(C)(C)CC4.

What is the InChIKey of 2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene?

The InChIKey is OENGVFNCGASJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N2.C24H22Br2.C15H16/c1-32(2)42-31-46(54(39-23-13-10-14-24-39)51-35(5)19-16-20-36(51)6)43-30-44-47-37(27-28-52(44,7)8)29-45(41-26-25-40(42)48(43)49(41)47)53(38-21-11-9-12-22-38)50-33(3)17-15-18-34(50)4;1-12(2)16-11-20(26)17-10-18-21-13(7-8-24(18,3)4)9-19(25)15-6-5-14(16)22(17)23(15)21;1-12-7-6-8-13(2)15(12)11-14-9-4-3-5-10-14/h9-26,29-32H,27-28H2,1-8H3;5-6,9-12H,7-8H2,1-4H3;3-10H,11H2,1-2H3.

What are the key properties of 2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene?

2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene has a molecular weight of 1369.53 g/mol, XLogP of 27.45, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1,3-dimethylbenzene;2-N,9-N-bis(2,6-dimethylphenyl)-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;2,9-dibromo-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene is sourced from PubChem (CID 159970813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).