2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline

C67H42N2 — CID 166026067

About 2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline

2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline (PubChem CID 166026067) has the molecular formula C67H42N2 and a molecular weight of 875.09 g/mol. Its IUPAC name is 2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline
• PubChem CID: 166026067
• Molecular Formula: C67H42N2
• Molecular Weight: 875.09 g/mol
• Exact Mass: 874.33
• IUPAC Name: 2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline
• SMILES: Cc1ccc(-c2ccc3c(c2)-c2cc(-c4ccc(C)cc4)ccc2C32c3ccc(-c4ccccc4)cc3-c3c2cc2c(c3-c3ccc4ccc5cccnc5c4n3)-c3cccc4cccc-2c34)cc1
• InChI: InChI=1S/C67H42N2/c1-39-16-20-42(21-17-39)47-26-30-56-52(35-47)53-36-48(43-22-18-40(2)19-23-43)27-31-57(53)67(56)58-32-28-49(41-9-4-3-5-10-41)37-55(58)63-59(67)38-54-50-14-6-11-44-12-7-15-51(61(44)50)62(54)64(63)60-33-29-46-25-24-45-13-8-34-68-65(45)66(46)69-60/h3-38H,1-2H3
• InChIKey: MLGSQANCTXVRTO-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.09
LogP ≤ 5	17.21
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-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline?

The IUPAC name of 2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline (CID 166026067) is 2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline is Cc1ccc(-c2ccc3c(c2)-c2cc(-c4ccc(C)cc4)ccc2C32c3ccc(-c4ccccc4)cc3-c3c2cc2c(c3-c3ccc4ccc5cccnc5c4n3)-c3cccc4cccc-2c34)cc1.

What is the InChIKey of 2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline?

The InChIKey is MLGSQANCTXVRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42N2/c1-39-16-20-42(21-17-39)47-26-30-56-52(35-47)53-36-48(43-22-18-40(2)19-23-43)27-31-57(53)67(56)58-32-28-49(41-9-4-3-5-10-41)37-55(58)63-59(67)38-54-50-14-6-11-44-12-7-15-51(61(44)50)62(54)64(63)60-33-29-46-25-24-45-13-8-34-68-65(45)66(46)69-60/h3-38H,1-2H3.

What are the key properties of 2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline?

2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline has a molecular weight of 875.09 g/mol, XLogP of 17.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-bis(4-methylphenyl)-7'-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5(10),6,8,13,15,17,19(23),20-undecaene]-3'-yl]-1,10-phenanthroline is sourced from PubChem (CID 166026067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).