18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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]

C76H45N5O — CID 163486546

About 18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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]

18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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 163486546) has the molecular formula C76H45N5O and a molecular weight of 1044.23 g/mol. Its IUPAC name is 18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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: 18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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: 163486546
• Molecular Formula: C76H45N5O
• Molecular Weight: 1044.23 g/mol
• Exact Mass: 1043.36
• IUPAC Name: 18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6c7c(c8c(c9ccccc9n8-c8ccccc8)c65)-c5ccccc5C75c6ccccc6-c6ccccc65)c5c4oc4ccccc45)n3)cc2)cc1
• InChI: InChI=1S/C76H45N5O/c1-4-22-46(23-5-1)47-40-42-49(43-41-47)74-77-73(48-24-6-2-7-25-48)78-75(79-74)57-44-45-63(65-56-33-15-21-39-64(56)82-72(57)65)81-62-38-20-13-31-54(62)67-69-66(70-68(71(67)81)55-32-14-19-37-61(55)80(70)50-26-8-3-9-27-50)53-30-12-18-36-60(53)76(69)58-34-16-10-28-51(58)52-29-11-17-35-59(52)76/h1-45H
• InChIKey: CJAIOSZTBHTLFY-UHFFFAOYSA-N
• XLogP: 18.98
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.23
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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 18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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 163486546) is 18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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 18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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 18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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 c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6c7c(c8c(c9ccccc9n8-c8ccccc8)c65)-c5ccccc5C75c6ccccc6-c6ccccc65)c5c4oc4ccccc45)n3)cc2)cc1.

What is the InChIKey of 18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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 CJAIOSZTBHTLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H45N5O/c1-4-22-46(23-5-1)47-40-42-49(43-41-47)74-77-73(48-24-6-2-7-25-48)78-75(79-74)57-44-45-63(65-56-33-15-21-39-64(56)82-72(57)65)81-62-38-20-13-31-54(62)67-69-66(70-68(71(67)81)55-32-14-19-37-61(55)80(70)50-26-8-3-9-27-50)53-30-12-18-36-60(53)76(69)58-34-16-10-28-51(58)52-29-11-17-35-59(52)76/h1-45H.

What are the key properties of 18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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]?

18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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 1044.23 g/mol, XLogP of 18.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-phenyl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[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 163486546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).