6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene]

C52H30N4O — CID 129264600

IUPAC6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5oc6c7c(ccc6c5ccc43)C3(c4ccccc4-c4ccccc43)c3ccccc3-7)n2)cc1
InChIInChI=1S/C52H30N4O/c1-3-15-31(16-4-1)49-53-50(32-17-5-2-6-18-32)55-51(54-49)56-43-26-14-10-22-38(43)46-44(56)30-28-36-35-27-29-42-45(47(35)57-48(36)46)37-21-9-13-25-41(37)52(42)39-23-11-7-19-33(39)34-20-8-12-24-40(34)52/h1-30H
InChIKeyFUMDFZFYROVNHG-UHFFFAOYSA-N
MW726.84 g/mol
LogP12.55
Rot. Bonds3

About 6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene]

6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene] (PubChem CID 129264600) has the molecular formula C52H30N4O and a molecular weight of 726.84 g/mol. Its IUPAC name is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene].

Molecular Properties

Compound Name6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene]
PubChem CID129264600
Molecular FormulaC52H30N4O
Molecular Weight726.84 g/mol
Exact Mass726.24
IUPAC Name6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5oc6c7c(ccc6c5ccc43)C3(c4ccccc4-c4ccccc43)c3ccccc3-7)n2)cc1
InChIInChI=1S/C52H30N4O/c1-3-15-31(16-4-1)49-53-50(32-17-5-2-6-18-32)55-51(54-49)56-43-26-14-10-22-38(43)46-44(56)30-28-36-35-27-29-42-45(47(35)57-48(36)46)37-21-9-13-25-41(37)52(42)39-23-11-7-19-33(39)34-20-8-12-24-40(34)52/h1-30H
InChIKeyFUMDFZFYROVNHG-UHFFFAOYSA-N
XLogP12.55
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene]?
The IUPAC name of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene] (CID 129264600) is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene].
What is the SMILES notation for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene]?
The canonical SMILES for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene] is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5oc6c7c(ccc6c5ccc43)C3(c4ccccc4-c4ccccc43)c3ccccc3-7)n2)cc1.
What is the InChIKey of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene]?
The InChIKey is FUMDFZFYROVNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4O/c1-3-15-31(16-4-1)49-53-50(32-17-5-2-6-18-32)55-51(54-49)56-43-26-14-10-22-38(43)46-44(56)30-28-36-35-27-29-42-45(47(35)57-48(36)46)37-21-9-13-25-41(37)52(42)39-23-11-7-19-33(39)34-20-8-12-24-40(34)52/h1-30H.
What are the key properties of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene]?
6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene] has a molecular weight of 726.84 g/mol, XLogP of 12.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene] is sourced from PubChem (CID 129264600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).