2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine

C104H76N4OS — CID 164967327

IUPAC2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c4ccccc34)c3c(n2)oc2ccccc23)cc1.c1ccc(-c2nc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c4ccccc34)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C52H38N2O.C52H38N2S/c2*1-2-12-32(13-3-1)50-53-49(48-42-19-9-11-21-45(42)55-51(48)54-50)47-40-17-6-4-15-38(40)46(39-16-5-7-18-41(39)47)33-22-23-37-36-14-8-10-20-43(36)52(44(37)29-33)34-25-30-24-31(27-34)28-35(52)26-30/h2*1-23,29-31,34-35H,24-28H2
InChIKeyCQPLPFIWYMAICG-UHFFFAOYSA-N
MW1429.85 g/mol
LogP27.28
Rot. Bonds6

About 2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine

2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 164967327) has the molecular formula C104H76N4OS and a molecular weight of 1429.85 g/mol. Its IUPAC name is 2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID164967327
Molecular FormulaC104H76N4OS
Molecular Weight1429.85 g/mol
Exact Mass1428.57
IUPAC Name2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c4ccccc34)c3c(n2)oc2ccccc23)cc1.c1ccc(-c2nc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c4ccccc34)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C52H38N2O.C52H38N2S/c2*1-2-12-32(13-3-1)50-53-49(48-42-19-9-11-21-45(42)55-51(48)54-50)47-40-17-6-4-15-38(40)46(39-16-5-7-18-41(39)47)33-22-23-37-36-14-8-10-20-43(36)52(44(37)29-33)34-25-30-24-31(27-34)28-35(52)26-30/h2*1-23,29-31,34-35H,24-28H2
InChIKeyCQPLPFIWYMAICG-UHFFFAOYSA-N
XLogP27.28
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001429.85
LogP ≤ 527.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330
2-(4-phenylphenyl)-4-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489787
4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489496
2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
CID 168803617
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 164819412
2-phenyl-4-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-[3-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 157189714
2-[4-(7'-dibenzofuran-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803633
4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran
CID 168803724
2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353552
2'-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];4-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164976675
2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yl-1,3,5-triazine
CID 167353781

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine (CID 164967327) is 2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2nc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c4ccccc34)c3c(n2)oc2ccccc23)cc1.c1ccc(-c2nc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c4ccccc34)c3c(n2)sc2ccccc23)cc1.
What is the InChIKey of 2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is CQPLPFIWYMAICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2O.C52H38N2S/c2*1-2-12-32(13-3-1)50-53-49(48-42-19-9-11-21-45(42)55-51(48)54-50)47-40-17-6-4-15-38(40)46(39-16-5-7-18-41(39)47)33-22-23-37-36-14-8-10-20-43(36)52(44(37)29-33)34-25-30-24-31(27-34)28-35(52)26-30/h2*1-23,29-31,34-35H,24-28H2.
What are the key properties of 2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine?
2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 1429.85 g/mol, XLogP of 27.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 164967327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).