5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene

C46H33N3S — CID 168787506

IUPAC5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2cccc(-c3nc(-c4ccc5c(c4)C(C)(C)c4cccc6c7sc8ccccc8c7n-5c46)c4ccccc4n3)c21
InChIInChI=1S/C46H33N3S/c1-45(2)34-20-12-18-32-41(34)49(42-30-15-7-10-22-38(30)50-43(32)42)37-24-23-26(25-35(37)45)40-29-14-6-9-21-36(29)47-44(48-40)31-17-11-16-28-27-13-5-8-19-33(27)46(3,4)39(28)31/h5-25H,1-4H3
InChIKeyIFFZDYUTSZSJOB-UHFFFAOYSA-N
MW659.86 g/mol
LogP12.22
Rot. Bonds2

About 5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene

5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene (PubChem CID 168787506) has the molecular formula C46H33N3S and a molecular weight of 659.86 g/mol. Its IUPAC name is 5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene.

Molecular Properties

Compound Name5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
PubChem CID168787506
Molecular FormulaC46H33N3S
Molecular Weight659.86 g/mol
Exact Mass659.24
IUPAC Name5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2cccc(-c3nc(-c4ccc5c(c4)C(C)(C)c4cccc6c7sc8ccccc8c7n-5c46)c4ccccc4n3)c21
InChIInChI=1S/C46H33N3S/c1-45(2)34-20-12-18-32-41(34)49(42-30-15-7-10-22-38(30)50-43(32)42)37-24-23-26(25-35(37)45)40-29-14-6-9-21-36(29)47-44(48-40)31-17-11-16-28-27-13-5-8-19-33(27)46(3,4)39(28)31/h5-25H,1-4H3
InChIKeyIFFZDYUTSZSJOB-UHFFFAOYSA-N
XLogP12.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.86
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene with MolForge

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Related Compounds

8,8-dimethyl-5-[4-(3-phenylphenyl)quinazolin-2-yl]-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
CID 168787504
8,8-dimethyl-5-(4-naphthalen-1-ylquinazolin-2-yl)-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
CID 168787486
8,8-dimethyl-5-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
CID 168787510
5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 168787477
8,8-dimethyl-5-[3-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-15-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
CID 168787331
5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 168787330
8,8-dimethyl-5-[2-(9-phenylcarbazol-3-yl)quinazolin-4-yl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 168787495
5-(2-dibenzofuran-4-ylquinazolin-4-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 168787350
2-dibenzothiophen-4-yl-4-(9,9-dimethylfluoren-1-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 167349694
11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 146541406
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-(3-phenylphenyl)quinazoline;2-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenylquinazoline
CID 167612820
3-carbazol-9-yl-5-[4-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]phenyl]benzo[b]carbazole
CID 146375384

Frequently Asked Questions

What is the IUPAC name of 5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene?
The IUPAC name of 5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene (CID 168787506) is 5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene.
What is the SMILES notation for 5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene?
The canonical SMILES for 5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene is CC1(C)c2ccccc2-c2cccc(-c3nc(-c4ccc5c(c4)C(C)(C)c4cccc6c7sc8ccccc8c7n-5c46)c4ccccc4n3)c21.
What is the InChIKey of 5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene?
The InChIKey is IFFZDYUTSZSJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3S/c1-45(2)34-20-12-18-32-41(34)49(42-30-15-7-10-22-38(30)50-43(32)42)37-24-23-26(25-35(37)45)40-29-14-6-9-21-36(29)47-44(48-40)31-17-11-16-28-27-13-5-8-19-33(27)46(3,4)39(28)31/h5-25H,1-4H3.
What are the key properties of 5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene?
5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene has a molecular weight of 659.86 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene is sourced from PubChem (CID 168787506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).