21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C44H25N3S2 — CID 118634946

IUPAC21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)c3cc(-n4c5ccccc5c5c6c7ccccc7sc6c6c7ccccc7sc6c54)ccc3n2)cc1
InChIInChI=1S/C44H25N3S2/c1-3-13-26(14-4-1)40-32-25-28(23-24-33(32)45-44(46-40)27-15-5-2-6-16-27)47-34-20-10-7-17-29(34)37-38-30-18-8-11-21-35(30)48-42(38)39-31-19-9-12-22-36(31)49-43(39)41(37)47/h1-25H
InChIKeyUWUDCKFRAWYLSU-UHFFFAOYSA-N
MW659.84 g/mol
LogP12.80
Rot. Bonds3

About 21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118634946) has the molecular formula C44H25N3S2 and a molecular weight of 659.84 g/mol. Its IUPAC name is 21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
PubChem CID118634946
Molecular FormulaC44H25N3S2
Molecular Weight659.84 g/mol
Exact Mass659.15
IUPAC Name21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)c3cc(-n4c5ccccc5c5c6c7ccccc7sc6c6c7ccccc7sc6c54)ccc3n2)cc1
InChIInChI=1S/C44H25N3S2/c1-3-13-26(14-4-1)40-32-25-28(23-24-33(32)45-44(46-40)27-15-5-2-6-16-27)47-34-20-10-7-17-29(34)37-38-30-18-8-11-21-35(30)48-42(38)39-31-19-9-12-22-36(31)49-43(39)41(37)47/h1-25H
InChIKeyUWUDCKFRAWYLSU-UHFFFAOYSA-N
XLogP12.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Related Compounds

18-(2,4-diphenylquinazolin-6-yl)-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610830
21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634947
24-(2,4-diphenylquinazolin-6-yl)-13-[4-[4-[4-[3-(3,13-dithia-12,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11,14,17,19,21-decaen-23-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-14-phenyl-3-thia-12,15,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 134361433
18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene
CID 138640089
18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 138639265
27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 138639448
11-(2,4-diphenylquinazolin-6-yl)-[1]benzothiolo[3,2-b]carbazole
CID 147747131
21-[3-(4-phenylquinazolin-2-yl)phenyl]-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635146
12-[3-[6-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 126630940
5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile
CID 154991132
24-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 130452700
18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 159965208

Frequently Asked Questions

What is the IUPAC name of 21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 118634946) is 21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc(-c2nc(-c3ccccc3)c3cc(-n4c5ccccc5c5c6c7ccccc7sc6c6c7ccccc7sc6c54)ccc3n2)cc1.
What is the InChIKey of 21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is UWUDCKFRAWYLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3S2/c1-3-13-26(14-4-1)40-32-25-28(23-24-33(32)45-44(46-40)27-15-5-2-6-16-27)47-34-20-10-7-17-29(34)37-38-30-18-8-11-21-35(30)48-42(38)39-31-19-9-12-22-36(31)49-43(39)41(37)47/h1-25H.
What are the key properties of 21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 659.84 g/mol, XLogP of 12.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118634946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).