2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]

C47H29N3O — CID 118371921

IUPAC2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4N4c5ccccc5Oc5cccc3c54)n2)cc1
InChIInChI=1S/C47H29N3O/c1-3-14-30(15-4-1)39-29-40(31-16-5-2-6-17-31)49-46(48-39)32-26-27-34-33-18-7-8-19-35(33)47(38(34)28-32)36-20-9-10-22-41(36)50-42-23-11-12-24-43(42)51-44-25-13-21-37(47)45(44)50/h1-29H
InChIKeyOZODUBUBUWUUPV-UHFFFAOYSA-N
MW651.77 g/mol
LogP11.73
Rot. Bonds3

About 2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]

2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene] (PubChem CID 118371921) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene].

Molecular Properties

Compound Name2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]
PubChem CID118371921
Molecular FormulaC47H29N3O
Molecular Weight651.77 g/mol
Exact Mass651.23
IUPAC Name2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4N4c5ccccc5Oc5cccc3c54)n2)cc1
InChIInChI=1S/C47H29N3O/c1-3-14-30(15-4-1)39-29-40(31-16-5-2-6-17-31)49-46(48-39)32-26-27-34-33-18-7-8-19-35(33)47(38(34)28-32)36-20-9-10-22-41(36)50-42-23-11-12-24-43(42)51-44-25-13-21-37(47)45(44)50/h1-29H
InChIKeyOZODUBUBUWUUPV-UHFFFAOYSA-N
XLogP11.73
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]?
The IUPAC name of 2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene] (CID 118371921) is 2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene].
What is the SMILES notation for 2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]?
The canonical SMILES for 2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene] is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4N4c5ccccc5Oc5cccc3c54)n2)cc1.
What is the InChIKey of 2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]?
The InChIKey is OZODUBUBUWUUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c1-3-14-30(15-4-1)39-29-40(31-16-5-2-6-17-31)49-46(48-39)32-26-27-34-33-18-7-8-19-35(33)47(38(34)28-32)36-20-9-10-22-41(36)50-42-23-11-12-24-43(42)51-44-25-13-21-37(47)45(44)50/h1-29H.
What are the key properties of 2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]?
2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene] has a molecular weight of 651.77 g/mol, XLogP of 11.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4,6-diphenylpyrimidin-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene] is sourced from PubChem (CID 118371921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).