4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline

C47H28N2 — CID 126537139

IUPAC4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-c4ccc5c(ccc6ccccc65)c4)c4ccccc4n3)cccc21
InChIInChI=1S/C47H28N2/c1-2-13-32-29(12-1)24-25-30-28-31(26-27-33(30)32)45-37-17-6-10-23-43(37)48-46(49-45)38-18-11-22-42-44(38)36-16-5-9-21-41(36)47(42)39-19-7-3-14-34(39)35-15-4-8-20-40(35)47/h1-28H
InChIKeyOYFOHVPMPCJBFH-UHFFFAOYSA-N
MW620.76 g/mol
LogP11.61
Rot. Bonds2

About 4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline

4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline (PubChem CID 126537139) has the molecular formula C47H28N2 and a molecular weight of 620.76 g/mol. Its IUPAC name is 4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline.

Molecular Properties

Compound Name4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
PubChem CID126537139
Molecular FormulaC47H28N2
Molecular Weight620.76 g/mol
Exact Mass620.23
IUPAC Name4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-c4ccc5c(ccc6ccccc65)c4)c4ccccc4n3)cccc21
InChIInChI=1S/C47H28N2/c1-2-13-32-29(12-1)24-25-30-28-31(26-27-33(30)32)45-37-17-6-10-23-43(37)48-46(49-45)38-18-11-22-42-44(38)36-16-5-9-21-41(36)47(42)39-19-7-3-14-34(39)35-15-4-8-20-40(35)47/h1-28H
InChIKeyOYFOHVPMPCJBFH-UHFFFAOYSA-N
XLogP11.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-diphenylphenyl)-2-spiro[benzo[c]fluorene-7,9'-fluorene]-4'-ylquinazoline
CID 155186335
4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
CID 126537023
4-phenyl-2-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylquinazoline
CID 137494166
4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 130355554
2-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine
CID 162196091
4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline
CID 153357768
2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline
CID 167177421
2-(9,9-dimethylfluoren-4-yl)-4-(4-naphthalen-1-ylphenyl)quinazoline
CID 126536581
2-naphthalen-1-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 146649139
4-(4-phenylphenyl)-2-[17'-[3-(2-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylquinazolin-4-yl)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-7'-yl]quinazoline
CID 137494857
2-phenanthren-1-yl-4-(4-phenylphenyl)quinazoline
CID 118487412
5'-phenyl-4-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
CID 168855300

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline?
The IUPAC name of 4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline (CID 126537139) is 4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline.
What is the SMILES notation for 4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline?
The canonical SMILES for 4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-c4ccc5c(ccc6ccccc65)c4)c4ccccc4n3)cccc21.
What is the InChIKey of 4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline?
The InChIKey is OYFOHVPMPCJBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2/c1-2-13-32-29(12-1)24-25-30-28-31(26-27-33(30)32)45-37-17-6-10-23-43(37)48-46(49-45)38-18-11-22-42-44(38)36-16-5-9-21-41(36)47(42)39-19-7-3-14-34(39)35-15-4-8-20-40(35)47/h1-28H.
What are the key properties of 4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline?
4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline has a molecular weight of 620.76 g/mol, XLogP of 11.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline is sourced from PubChem (CID 126537139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).