9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene

C53H36N4 — CID 118635762

IUPAC9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene
SMILESCC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccccc3)c1c1c2c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C53H36N4/c1-53(2)41-28-13-9-24-37(41)45-46-39-26-11-15-30-43(39)57(50(46)51-47(48(45)53)40-27-12-16-31-44(40)56(51)35-21-7-4-8-22-35)36-23-17-20-34(32-36)52-54-42-29-14-10-25-38(42)49(55-52)33-18-5-3-6-19-33/h3-32H,1-2H3
InChIKeyLTAFONMBLGTTCA-UHFFFAOYSA-N
MW728.90 g/mol
LogP13.46
Rot. Bonds4

About 9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene

9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene (PubChem CID 118635762) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene.

Molecular Properties

Compound Name9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene
PubChem CID118635762
Molecular FormulaC53H36N4
Molecular Weight728.90 g/mol
Exact Mass728.29
IUPAC Name9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene
SMILESCC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccccc3)c1c1c2c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C53H36N4/c1-53(2)41-28-13-9-24-37(41)45-46-39-26-11-15-30-43(39)57(50(46)51-47(48(45)53)40-27-12-16-31-44(40)56(51)35-21-7-4-8-22-35)36-23-17-20-34(32-36)52-54-42-29-14-10-25-38(42)49(55-52)33-18-5-3-6-19-33/h3-32H,1-2H3
InChIKeyLTAFONMBLGTTCA-UHFFFAOYSA-N
XLogP13.46
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene with MolForge

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Related Compounds

9,9-dimethyl-21-phenyl-18-(4-phenylquinazolin-2-yl)-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-dodecaene
CID 118635792
21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-9,18-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-9,18-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-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-dodecaene;methane
CID 160642290
18,18-dimethyl-9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-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-dodecaene
CID 118635654
18-(3-fluoranthen-3-ylphenyl)-9,9-dimethyl-21-phenyl-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-dodecaene
CID 118635805
21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-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-dodecaene
CID 118635765
3-(9,9-dimethylfluoren-4-yl)-9-phenyl-6-(4-phenylquinazolin-2-yl)carbazole
CID 145327894
12,12-dimethyl-5-[3-(2-phenylquinazolin-4-yl)phenyl]indeno[1,2-c]carbazole
CID 139422523
12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 130333583
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-18-phenyl-9,18-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-dodecaene
CID 118635809
15,25-diphenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene
CID 163795414
12-[3-[2,4-bis[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]quinazolin-6-yl]phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 126630713
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-9,18-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-dodecaene
CID 118635822

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene?
The IUPAC name of 9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene (CID 118635762) is 9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene.
What is the SMILES notation for 9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene?
The canonical SMILES for 9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene is CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccccc3)c1c1c2c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)c3ccccc3n2)c1.
What is the InChIKey of 9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene?
The InChIKey is LTAFONMBLGTTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N4/c1-53(2)41-28-13-9-24-37(41)45-46-39-26-11-15-30-43(39)57(50(46)51-47(48(45)53)40-27-12-16-31-44(40)56(51)35-21-7-4-8-22-35)36-23-17-20-34(32-36)52-54-42-29-14-10-25-38(42)49(55-52)33-18-5-3-6-19-33/h3-32H,1-2H3.
What are the key properties of 9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene?
9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene has a molecular weight of 728.90 g/mol, XLogP of 13.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene is sourced from PubChem (CID 118635762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).