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

C41H27N3S — CID 118602379

IUPAC13,13-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
SMILESCC1(C)c2sc3c(ccc4c5ccccc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c2-c2ccc3ccccc3c21
InChIInChI=1S/C41H27N3S/c1-41(2)35-26-15-7-6-12-24(26)20-21-30(35)34-31-23-22-28-27-16-9-11-19-33(27)44(37(28)38(31)45-39(34)41)40-42-32-18-10-8-17-29(32)36(43-40)25-13-4-3-5-14-25/h3-23H,1-2H3
InChIKeyLWERQAVTWXOCRO-UHFFFAOYSA-N
MW593.76 g/mol
LogP11.07
Rot. Bonds2

About 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

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 (PubChem CID 118602379) has the molecular formula C41H27N3S and a molecular weight of 593.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,13-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
PubChem CID118602379
Molecular FormulaC41H27N3S
Molecular Weight593.76 g/mol
Exact Mass593.19
IUPAC Name13,13-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
SMILESCC1(C)c2sc3c(ccc4c5ccccc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c2-c2ccc3ccccc3c21
InChIInChI=1S/C41H27N3S/c1-41(2)35-26-15-7-6-12-24(26)20-21-30(35)34-31-23-22-28-27-16-9-11-19-33(27)44(37(28)38(31)45-39(34)41)40-42-32-18-10-8-17-29(32)36(43-40)25-13-4-3-5-14-25/h3-23H,1-2H3
InChIKeyLWERQAVTWXOCRO-UHFFFAOYSA-N
XLogP11.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
21,21-dimethyl-3-(6-naphthalen-1-yl-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 118602246
13,13-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-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 118602298
21,21-diphenyl-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 118602276
21,21-dimethyl-3-(4-methylquinazolin-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;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-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;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-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;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-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 160903658
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
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
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
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;15,15-dimethyl-3-quinazolin-2-yl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 165073368
11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 163946204
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
12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 122464936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2sc3c(ccc4c5ccccc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c2-c2ccc3ccccc3c21.
What is the InChIKey of 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?
The InChIKey is LWERQAVTWXOCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3S/c1-41(2)35-26-15-7-6-12-24(26)20-21-30(35)34-31-23-22-28-27-16-9-11-19-33(27)44(37(28)38(31)45-39(34)41)40-42-32-18-10-8-17-29(32)36(43-40)25-13-4-3-5-14-25/h3-23H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 593.76 g/mol, XLogP of 11.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118602379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).