4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine

C55H36N2O — CID 134305269

IUPAC4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine
SMILESC1=C(c2ccccc2)NC(c2ccc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3c-4c4ccccc4c4ccccc34)cc2)N=C1c1ccccc1
InChIInChI=1S/C55H36N2O/c1-3-15-36(16-4-1)48-34-49(37-17-5-2-6-18-37)57-54(56-48)38-29-27-35(28-30-38)39-31-32-44-47(33-39)55(45-23-11-13-25-50(45)58-51-26-14-12-24-46(51)55)53-43-22-10-8-20-41(43)40-19-7-9-21-42(40)52(44)53/h1-34,54,56H
InChIKeyXWNQHVPVBYYRKA-UHFFFAOYSA-N
MW740.91 g/mol
LogP13.26
Rot. Bonds4

About 4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine

4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine (PubChem CID 134305269) has the molecular formula C55H36N2O and a molecular weight of 740.91 g/mol. Its IUPAC name is 4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine
PubChem CID134305269
Molecular FormulaC55H36N2O
Molecular Weight740.91 g/mol
Exact Mass740.28
IUPAC Name4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine
SMILESC1=C(c2ccccc2)NC(c2ccc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3c-4c4ccccc4c4ccccc34)cc2)N=C1c1ccccc1
InChIInChI=1S/C55H36N2O/c1-3-15-36(16-4-1)48-34-49(37-17-5-2-6-18-37)57-54(56-48)38-29-27-35(28-30-38)39-31-32-44-47(33-39)55(45-23-11-13-25-50(45)58-51-26-14-12-24-46(51)55)53-43-22-10-8-20-41(43)40-19-7-9-21-42(40)52(44)53/h1-34,54,56H
InChIKeyXWNQHVPVBYYRKA-UHFFFAOYSA-N
XLogP13.26
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 513.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine with MolForge

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Related Compounds

18-(10-phenylanthracen-9-yl)spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]
CID 118521003
4,6-diphenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,2-dihydropyrimidine
CID 137388504
CID 146184521
CID 146184521
2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 137420533
2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,2-dihydropyrimidine
CID 138575916
2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 170411146
4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578
2'-[4-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263708
10-phenyl-2'-[3-[2-[4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263445
spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]
CID 171743028
4,6-diphenyl-2-(3-spiro[benzo[g]fluorene-7,9'-xanthene]-9-ylphenyl)-1,4-dihydropyrimidine
CID 134304744
4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 148755581

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine?
The IUPAC name of 4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine (CID 134305269) is 4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine?
The canonical SMILES for 4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine is C1=C(c2ccccc2)NC(c2ccc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3c-4c4ccccc4c4ccccc34)cc2)N=C1c1ccccc1.
What is the InChIKey of 4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine?
The InChIKey is XWNQHVPVBYYRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2O/c1-3-15-36(16-4-1)48-34-49(37-17-5-2-6-18-37)57-54(56-48)38-29-27-35(28-30-38)39-31-32-44-47(33-39)55(45-23-11-13-25-50(45)58-51-26-14-12-24-46(51)55)53-43-22-10-8-20-41(43)40-19-7-9-21-42(40)52(44)53/h1-34,54,56H.
What are the key properties of 4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine?
4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine has a molecular weight of 740.91 g/mol, XLogP of 13.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine is sourced from PubChem (CID 134305269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).