18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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

C54H35N3 — CID 138729733

IUPAC18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5c5c(c6ccccc6n5-c5ccccc5)c43)cc2)cc1
InChIInChI=1S/C54H35N3/c1-4-16-36(17-5-1)38-28-32-41(33-29-38)55-46-25-13-10-22-43(46)49-50-44-23-11-14-26-47(44)57(42-34-30-39(31-35-42)37-18-6-2-7-19-37)53(50)54-51(52(49)55)45-24-12-15-27-48(45)56(54)40-20-8-3-9-21-40/h1-35H
InChIKeyKQMNMTPSOXSOPU-UHFFFAOYSA-N
MW725.89 g/mol
LogP14.31
Rot. Bonds5

About 18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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 138729733) has the molecular formula C54H35N3 and a molecular weight of 725.89 g/mol. Its IUPAC name is 18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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 Name18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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 CID138729733
Molecular FormulaC54H35N3
Molecular Weight725.89 g/mol
Exact Mass725.28
IUPAC Name18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5c5c(c6ccccc6n5-c5ccccc5)c43)cc2)cc1
InChIInChI=1S/C54H35N3/c1-4-16-36(17-5-1)38-28-32-41(33-29-38)55-46-25-13-10-22-43(46)49-50-44-23-11-14-26-47(44)57(42-34-30-39(31-35-42)37-18-6-2-7-19-37)53(50)54-51(52(49)55)45-24-12-15-27-48(45)56(54)40-20-8-3-9-21-40/h1-35H
InChIKeyKQMNMTPSOXSOPU-UHFFFAOYSA-N
XLogP14.31
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.89
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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

9,18-diphenyl-21-(4-phenylphenyl)-9,18,21-triazaheptacyclo[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 138729666
N-[4-(18,21-diphenyl-9,18,21-triazaheptacyclo[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-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139505661
9,18-diphenyl-27-[3-(4-phenylphenyl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 138730085
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 135227760
9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 135227811
11-phenyl-12-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 118501913
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-diphenyl-9,18,21-triazaheptacyclo[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 58142309
6,12-dimethyl-5-(4-phenylphenyl)-11-[4-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 134509787
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-phenyl-3,24-diazahexacyclo[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 118502129
9-methyl-18-[4-(4-phenylphenyl)phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126501137
12-(4-carbazol-9-ylphenyl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 134252991
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 58142333

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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 18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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 138729733) is 18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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 18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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 18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5c5c(c6ccccc6n5-c5ccccc5)c43)cc2)cc1.
What is the InChIKey of 18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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 KQMNMTPSOXSOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c1-4-16-36(17-5-1)38-28-32-41(33-29-38)55-46-25-13-10-22-43(46)49-50-44-23-11-14-26-47(44)57(42-34-30-39(31-35-42)37-18-6-2-7-19-37)53(50)54-51(52(49)55)45-24-12-15-27-48(45)56(54)40-20-8-3-9-21-40/h1-35H.
What are the key properties of 18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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 725.89 g/mol, XLogP of 14.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-9,21-bis(4-phenylphenyl)-9,18,21-triazaheptacyclo[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 138729733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).