23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene

C37H23N3S — CID 144645406

IUPAC23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
SMILESCc1ccccc1-c1nc(-n2c3ccccc3c3ccc4ccc5c6ccccc6sc5c4c32)nc2ccccc12
InChIInChI=1S/C37H23N3S/c1-22-10-2-3-11-24(22)34-29-14-4-7-15-30(29)38-37(39-34)40-31-16-8-5-12-25(31)27-20-18-23-19-21-28-26-13-6-9-17-32(26)41-36(28)33(23)35(27)40/h2-21H,1H3
InChIKeyLEXVEWFBIXEGOS-UHFFFAOYSA-N
MW541.68 g/mol
LogP10.22
Rot. Bonds2

About 23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene

23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene (PubChem CID 144645406) has the molecular formula C37H23N3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
PubChem CID144645406
Molecular FormulaC37H23N3S
Molecular Weight541.68 g/mol
Exact Mass541.16
IUPAC Name23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
SMILESCc1ccccc1-c1nc(-n2c3ccccc3c3ccc4ccc5c6ccccc6sc5c4c32)nc2ccccc12
InChIInChI=1S/C37H23N3S/c1-22-10-2-3-11-24(22)34-29-14-4-7-15-30(29)38-37(39-34)40-31-16-8-5-12-25(31)27-20-18-23-19-21-28-26-13-6-9-17-32(26)41-36(28)33(23)35(27)40/h2-21H,1H3
InChIKeyLEXVEWFBIXEGOS-UHFFFAOYSA-N
XLogP10.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene with MolForge

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Related Compounds

23-(4-dibenzothiophen-4-ylquinazolin-2-yl)-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545746
23-[4-(2,3,5,6-tetradeuterio-4-phenylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545763
9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-18-phenyl-9,18-diazahexacyclo[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 118672629
12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 71291222
3-[4-(2,6-dimethylphenyl)quinazolin-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 118602417
26-(4-phenylquinazolin-2-yl)-4,15-dithia-26-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene;26-(4-phenylquinazolin-2-yl)-4-oxa-15-thia-26-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 165057098
22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122466175
12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 140775848
12-(4-dibenzofuran-4-ylquinazolin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 71291213
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
9-[4-carbazol-9-yl-6-(1-dibenzothiophen-4-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]-1-dibenzothiophen-4-ylcarbazole
CID 163980013
18-(4-phenylquinazolin-2-yl)-12-[18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaen-21-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene
CID 126496214

Frequently Asked Questions

What is the IUPAC name of 23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene?
The IUPAC name of 23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene (CID 144645406) is 23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene.
What is the SMILES notation for 23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene?
The canonical SMILES for 23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene is Cc1ccccc1-c1nc(-n2c3ccccc3c3ccc4ccc5c6ccccc6sc5c4c32)nc2ccccc12.
What is the InChIKey of 23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene?
The InChIKey is LEXVEWFBIXEGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3S/c1-22-10-2-3-11-24(22)34-29-14-4-7-15-30(29)38-37(39-34)40-31-16-8-5-12-25(31)27-20-18-23-19-21-28-26-13-6-9-17-32(26)41-36(28)33(23)35(27)40/h2-21H,1H3.
What are the key properties of 23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene?
23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene has a molecular weight of 541.68 g/mol, XLogP of 10.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 144645406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).