9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene]

C71H43N5O — CID 155159458

About 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene]

9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene] (PubChem CID 155159458) has the molecular formula C71H43N5O and a molecular weight of 982.16 g/mol. Its IUPAC name is 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene].

Molecular Properties

• Compound Name: 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene]
• PubChem CID: 155159458
• Molecular Formula: C71H43N5O
• Molecular Weight: 982.16 g/mol
• Exact Mass: 981.35
• IUPAC Name: 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene]
• SMILES: Cc1cc(-n2c3ccccc3c3c4c(c5c(c6ccccc6n5-c5ccccc5)c32)-c2ccccc2C42c3ccccc3-c3ccccc32)c2oc3ccccc3c2c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C71H43N5O/c1-42-41-57(67-60(51-34-16-22-40-58(51)77-67)59(42)70-73-68(43-23-5-2-6-24-43)72-69(74-70)44-25-7-3-8-26-44)76-56-39-21-14-32-49(56)62-64-61(65-63(66(62)76)50-33-15-20-38-55(50)75(65)45-27-9-4-10-28-45)48-31-13-19-37-54(48)71(64)52-35-17-11-29-46(52)47-30-12-18-36-53(47)71/h2-41H,1H3
• InChIKey: MBUASOGPXIVKGX-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.16
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene]?

The IUPAC name of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene] (CID 155159458) is 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene].

What is the SMILES notation for 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene]?

The canonical SMILES for 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene] is Cc1cc(-n2c3ccccc3c3c4c(c5c(c6ccccc6n5-c5ccccc5)c32)-c2ccccc2C42c3ccccc3-c3ccccc32)c2oc3ccccc3c2c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene]?

The InChIKey is MBUASOGPXIVKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H43N5O/c1-42-41-57(67-60(51-34-16-22-40-58(51)77-67)59(42)70-73-68(43-23-5-2-6-24-43)72-69(74-70)44-25-7-3-8-26-44)76-56-39-21-14-32-49(56)62-64-61(65-63(66(62)76)50-33-15-20-38-55(50)75(65)45-27-9-4-10-28-45)48-31-13-19-37-54(48)71(64)52-35-17-11-29-46(52)47-30-12-18-36-53(47)71/h2-41H,1H3.

What are the key properties of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene]?

9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene] has a molecular weight of 982.16 g/mol, XLogP of 17.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-18-phenylspiro[9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-27,9'-fluorene] is sourced from PubChem (CID 155159458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).