14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene

C37H25N3S — CID 118602098

IUPAC14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
SMILESCC1(C)c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)c5ccccc5n4)c3c2-c2sc3ccccc3c21
InChIInChI=1S/C37H25N3S/c1-37(2)27-21-20-24-23-14-7-10-18-29(23)40(34(24)31(27)35-32(37)26-16-8-11-19-30(26)41-35)36-38-28-17-9-6-15-25(28)33(39-36)22-12-4-3-5-13-22/h3-21H,1-2H3
InChIKeyRHINEOWHDBADEP-UHFFFAOYSA-N
MW543.70 g/mol
LogP9.91
Rot. Bonds2

About 14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene

14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene (PubChem CID 118602098) has the molecular formula C37H25N3S and a molecular weight of 543.70 g/mol. Its IUPAC name is 14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene.

Molecular Properties

Compound Name14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
PubChem CID118602098
Molecular FormulaC37H25N3S
Molecular Weight543.70 g/mol
Exact Mass543.18
IUPAC Name14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
SMILESCC1(C)c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)c5ccccc5n4)c3c2-c2sc3ccccc3c21
InChIInChI=1S/C37H25N3S/c1-37(2)27-21-20-24-23-14-7-10-18-29(23)40(34(24)31(27)35-32(37)26-16-8-11-19-30(26)41-35)36-38-28-17-9-6-15-25(28)33(39-36)22-12-4-3-5-13-22/h3-21H,1-2H3
InChIKeyRHINEOWHDBADEP-UHFFFAOYSA-N
XLogP9.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene with MolForge

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Related Compounds

12-(4-dibenzothiophen-2-ylquinazolin-2-yl)-7,7-dimethylindeno[1,2-a]carbazole
CID 71291239
3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene
CID 118602146
21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602265
13,13-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azaheptacyclo[14.11.0.02,14.03,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(25),19,21,23,26-dodecaene
CID 118602379
3-(4-phenylquinazolin-2-yl)-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602281
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464922
15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene
CID 118602162
9,9-dimethyl-15-(4-phenylquinazolin-2-yl)-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15,15-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;9-(4-phenylquinazolin-2-yl)-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(4-phenylquinazolin-2-yl)-9-thia-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 161279515
10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
CID 129194138
7-(4-phenylquinazolin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129254561
7,7-dimethyl-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indeno[1,2-a]carbazole;7,7-dimethyl-12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-a]carbazole;7,7-dimethyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-3-phenylindeno[1,2-a]carbazole
CID 165042893
8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510050

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene?
The IUPAC name of 14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene (CID 118602098) is 14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene.
What is the SMILES notation for 14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene?
The canonical SMILES for 14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene is CC1(C)c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)c5ccccc5n4)c3c2-c2sc3ccccc3c21.
What is the InChIKey of 14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene?
The InChIKey is RHINEOWHDBADEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3S/c1-37(2)27-21-20-24-23-14-7-10-18-29(23)40(34(24)31(27)35-32(37)26-16-8-11-19-30(26)41-35)36-38-28-17-9-6-15-25(28)33(39-36)22-12-4-3-5-13-22/h3-21H,1-2H3.
What are the key properties of 14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene?
14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene has a molecular weight of 543.70 g/mol, XLogP of 9.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene is sourced from PubChem (CID 118602098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).