12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C51H35N3 — CID 139365743

IUPAC12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESCC1(C)c2cc3c(cc2-c2c1cc(-c1ccccc1)c1ccccc21)c1ccccc1n3-c1cccc(-c2nc(-c3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C51H35N3/c1-51(2)43-31-47-41(29-42(43)48-38-24-10-9-22-36(38)40(30-44(48)51)32-16-5-3-6-17-32)37-23-12-14-27-46(37)54(47)35-21-15-20-34(28-35)50-52-45-26-13-11-25-39(45)49(53-50)33-18-7-4-8-19-33/h3-31H,1-2H3
InChIKeyGAZICZONICJNEX-UHFFFAOYSA-N
MW689.86 g/mol
LogP13.19
Rot. Bonds4

About 12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 139365743) has the molecular formula C51H35N3 and a molecular weight of 689.86 g/mol. Its IUPAC name is 12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
PubChem CID139365743
Molecular FormulaC51H35N3
Molecular Weight689.86 g/mol
Exact Mass689.28
IUPAC Name12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESCC1(C)c2cc3c(cc2-c2c1cc(-c1ccccc1)c1ccccc21)c1ccccc1n3-c1cccc(-c2nc(-c3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C51H35N3/c1-51(2)43-31-47-41(29-42(43)48-38-24-10-9-22-36(38)40(30-44(48)51)32-16-5-3-6-17-32)37-23-12-14-27-46(37)54(47)35-21-15-20-34(28-35)50-52-45-26-13-11-25-39(45)49(53-50)33-18-7-4-8-19-33/h3-31H,1-2H3
InChIKeyGAZICZONICJNEX-UHFFFAOYSA-N
XLogP13.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene with MolForge

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Related Compounds

5-[3-carbazol-9-yl-5-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126592234
7,7-dimethyl-5-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]indeno[2,1-b]carbazole
CID 163991530
7,7-dimethyl-5-[3-phenyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]indeno[2,1-b]carbazole
CID 145257288
28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene
CID 118260515
3-(9-phenylcarbazol-2-yl)-9-[3-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 90129276
22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23,25,27,29-pentadecaene
CID 122470346
3-(9,9-dimethylfluoren-4-yl)-9-phenyl-6-(4-phenylquinazolin-2-yl)carbazole
CID 145327894
5-phenyl-11-[2-phenyl-5-(4-phenylquinazolin-2-yl)phenyl]indolo[3,2-b]carbazole
CID 138533187
7,7-dimethyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[2,1-b]carbazole;ethane
CID 142377951
3-(9-phenylcarbazol-3-yl)-9-[3-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]quinazolin-2-yl]phenyl]carbazole
CID 121444205
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[9-[3-[2-[3-[3-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-9-yl]phenyl]quinazolin-4-yl]phenyl]carbazol-3-yl]carbazole
CID 122677106
5-[3-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 130334469

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The IUPAC name of 12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 139365743) is 12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.
What is the SMILES notation for 12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The canonical SMILES for 12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is CC1(C)c2cc3c(cc2-c2c1cc(-c1ccccc1)c1ccccc21)c1ccccc1n3-c1cccc(-c2nc(-c3ccccc3)c3ccccc3n2)c1.
What is the InChIKey of 12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The InChIKey is GAZICZONICJNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3/c1-51(2)43-31-47-41(29-42(43)48-38-24-10-9-22-36(38)40(30-44(48)51)32-16-5-3-6-17-32)37-23-12-14-27-46(37)54(47)35-21-15-20-34(28-35)50-52-45-26-13-11-25-39(45)49(53-50)33-18-7-4-8-19-33/h3-31H,1-2H3.
What are the key properties of 12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 689.86 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 139365743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).