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

C43H29N3S — CID 168787510

IUPAC8,8-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
SMILESCC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)c5ccccc5n4)c3)ccc2-n2c3c1cccc3c1sc3ccccc3c12
InChIInChI=1S/C43H29N3S/c1-43(2)33-19-11-18-32-39(33)46(40-31-17-7-9-21-37(31)47-41(32)40)36-23-22-28(25-34(36)43)27-14-10-15-29(24-27)42-44-35-20-8-6-16-30(35)38(45-42)26-12-4-3-5-13-26/h3-25H,1-2H3
InChIKeyMOPUJLJJOIIKFI-UHFFFAOYSA-N
MW619.79 g/mol
LogP11.58
Rot. Bonds3

About 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

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 (PubChem CID 168787510) has the molecular formula C43H29N3S and a molecular weight of 619.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,8-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
PubChem CID168787510
Molecular FormulaC43H29N3S
Molecular Weight619.79 g/mol
Exact Mass619.21
IUPAC Name8,8-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
SMILESCC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)c5ccccc5n4)c3)ccc2-n2c3c1cccc3c1sc3ccccc3c12
InChIInChI=1S/C43H29N3S/c1-43(2)33-19-11-18-32-39(33)46(40-31-17-7-9-21-37(31)47-41(32)40)36-23-22-28(25-34(36)43)27-14-10-15-29(24-27)42-44-35-20-8-6-16-30(35)38(45-42)26-12-4-3-5-13-26/h3-25H,1-2H3
InChIKeyMOPUJLJJOIIKFI-UHFFFAOYSA-N
XLogP11.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 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
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
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-[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-(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
5-(4,6-diphenylquinazolin-2-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaene
CID 163982399
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
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
2-(9,9-dimethylacridin-10-yl)-9,9-dimethyl-10-phenyl-7-(4-phenylquinazolin-2-yl)acridine
CID 134579023
6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086221
6-(9,9-dimethylfluoren-3-yl)-9-naphthalen-1-yl-1-[3-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 145327601

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)c5ccccc5n4)c3)ccc2-n2c3c1cccc3c1sc3ccccc3c12.
What is the InChIKey of 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?
The InChIKey is MOPUJLJJOIIKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3S/c1-43(2)33-19-11-18-32-39(33)46(40-31-17-7-9-21-37(31)47-41(32)40)36-23-22-28(25-34(36)43)27-14-10-15-29(24-27)42-44-35-20-8-6-16-30(35)38(45-42)26-12-4-3-5-13-26/h3-25H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 619.79 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168787510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).