4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline

C47H30N2S — CID 163412132

IUPAC4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline
SMILESc1ccc(C2N=C(c3cccc4c3-c3ccccc3C43c4ccc5ccccc5c4Sc4c3ccc3ccccc43)Nc3ccccc32)cc1
InChIInChI=1S/C47H30N2S/c1-2-15-31(16-3-1)43-35-20-9-11-24-41(35)48-46(49-43)36-21-12-23-38-42(36)34-19-8-10-22-37(34)47(38)39-27-25-29-13-4-6-17-32(29)44(39)50-45-33-18-7-5-14-30(33)26-28-40(45)47/h1-28,43H,(H,48,49)
InChIKeyABJUKHYKPDJCRC-UHFFFAOYSA-N
MW654.84 g/mol
LogP11.78
Rot. Bonds2

About 4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline

4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline (PubChem CID 163412132) has the molecular formula C47H30N2S and a molecular weight of 654.84 g/mol. Its IUPAC name is 4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline.

Molecular Properties

Compound Name4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline
PubChem CID163412132
Molecular FormulaC47H30N2S
Molecular Weight654.84 g/mol
Exact Mass654.21
IUPAC Name4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline
SMILESc1ccc(C2N=C(c3cccc4c3-c3ccccc3C43c4ccc5ccccc5c4Sc4c3ccc3ccccc43)Nc3ccccc32)cc1
InChIInChI=1S/C47H30N2S/c1-2-15-31(16-3-1)43-35-20-9-11-24-41(35)48-46(49-43)36-21-12-23-38-42(36)34-19-8-10-22-37(34)47(38)39-27-25-29-13-4-6-17-32(29)44(39)50-45-33-18-7-5-14-30(33)26-28-40(45)47/h1-28,43H,(H,48,49)
InChIKeyABJUKHYKPDJCRC-UHFFFAOYSA-N
XLogP11.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-4-yl-1,4-dihydro-1,3,5-triazine
CID 155372418
4-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-yl-3-pyridinyl)-1,4-dihydroquinazoline
CID 163627253
2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine
CID 139306853
2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine
CID 139307470
2-[5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 146495104
2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine
CID 139306400
4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)pyrimidine
CID 139306927
4,6-diphenyl-2-[2-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099120
5-[3-(4-phenyl-1,4-dihydroquinazolin-2-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 118880673
4'-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 140792308
2-[2-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099536
2-naphthalen-1-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 146649139

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline?
The IUPAC name of 4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline (CID 163412132) is 4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline.
What is the SMILES notation for 4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline?
The canonical SMILES for 4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline is c1ccc(C2N=C(c3cccc4c3-c3ccccc3C43c4ccc5ccccc5c4Sc4c3ccc3ccccc43)Nc3ccccc32)cc1.
What is the InChIKey of 4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline?
The InChIKey is ABJUKHYKPDJCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2S/c1-2-15-31(16-3-1)43-35-20-9-11-24-41(35)48-46(49-43)36-21-12-23-38-42(36)34-19-8-10-22-37(34)47(38)39-27-25-29-13-4-6-17-32(29)44(39)50-45-33-18-7-5-14-30(33)26-28-40(45)47/h1-28,43H,(H,48,49).
What are the key properties of 4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline?
4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline has a molecular weight of 654.84 g/mol, XLogP of 11.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline is sourced from PubChem (CID 163412132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).