9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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

C42H33N — CID 118635504

IUPAC9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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
SMILESCC1(C)c2ccccc2-c2c3c(c4c(c21)c1ccccc1n4-c1ccc(-c2ccccc2)cc1)C(C)(C)c1ccccc1-3
InChIInChI=1S/C42H33N/c1-41(2)32-19-11-8-16-29(32)35-36-30-17-9-12-20-33(30)42(3,4)39(36)40-37(38(35)41)31-18-10-13-21-34(31)43(40)28-24-22-27(23-25-28)26-14-6-5-7-15-26/h5-25H,1-4H3
InChIKeyQEVBCEFSNNGTDI-UHFFFAOYSA-N
MW551.73 g/mol
LogP11.06
Rot. Bonds2

About 9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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

9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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 118635504) has the molecular formula C42H33N and a molecular weight of 551.73 g/mol. Its IUPAC name is 9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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 Name9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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 CID118635504
Molecular FormulaC42H33N
Molecular Weight551.73 g/mol
Exact Mass551.26
IUPAC Name9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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
SMILESCC1(C)c2ccccc2-c2c3c(c4c(c21)c1ccccc1n4-c1ccc(-c2ccccc2)cc1)C(C)(C)c1ccccc1-3
InChIInChI=1S/C42H33N/c1-41(2)32-19-11-8-16-29(32)35-36-30-17-9-12-20-33(30)42(3,4)39(36)40-37(38(35)41)31-18-10-13-21-34(31)43(40)28-24-22-27(23-25-28)26-14-6-5-7-15-26/h5-25H,1-4H3
InChIKeyQEVBCEFSNNGTDI-UHFFFAOYSA-N
XLogP11.06
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-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 118635510
18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-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 118635513
24,24-dimethyl-3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-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 154593145
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
24,24-dimethyl-3-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-3-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 154593238
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-24,24-dimethyl-3-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 118488652
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-21-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 118635681
18-(4,6-diphenylpyrimidin-2-yl)-9,9,21,21-tetramethyl-18-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 118635525
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
CID 118635840
9-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-21-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 118635692
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-24,24-dimethyl-3-(4-phenylphenyl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 118652913
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

Frequently Asked Questions

What is the IUPAC name of 9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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 9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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 118635504) is 9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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 9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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 9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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 CC1(C)c2ccccc2-c2c3c(c4c(c21)c1ccccc1n4-c1ccc(-c2ccccc2)cc1)C(C)(C)c1ccccc1-3.
What is the InChIKey of 9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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 QEVBCEFSNNGTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N/c1-41(2)32-19-11-8-16-29(32)35-36-30-17-9-12-20-33(30)42(3,4)39(36)40-37(38(35)41)31-18-10-13-21-34(31)43(40)28-24-22-27(23-25-28)26-14-6-5-7-15-26/h5-25H,1-4H3.
What are the key properties of 9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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?
9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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 551.73 g/mol, XLogP of 11.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-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 118635504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).