[6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate

C54H38N4O2 — CID 135489444

IUPAC[6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=c3/c4c(c(-c5ccccc5)c5cc(C)ccc35)C(OC(=O)c3ccccc3)=C(N=4)c3ccc2[nH]3)cc1
InChIInChI=1S/C54H38N4O2/c1-31-14-19-35(20-15-31)47-40-24-25-41(55-40)48(36-21-16-32(2)17-22-36)43-28-29-45(57-43)51-53(60-54(59)37-12-8-5-9-13-37)50-46(34-10-6-4-7-11-34)39-30-33(3)18-23-38(39)49(52(50)58-51)44-27-26-42(47)56-44/h4-30,56-57H,1-3H3/b47-40-,47-42-,48-41-,48-43-,49-44-,51-45-
InChIKeyHIPZHOSGWWPKSY-JXFWQJCUSA-N
MW774.92 g/mol
LogP10.67
Rot. Bonds5

About [6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate

[6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate (PubChem CID 135489444) has the molecular formula C54H38N4O2 and a molecular weight of 774.92 g/mol. Its IUPAC name is [6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate.

Molecular Properties

Compound Name[6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate
PubChem CID135489444
Molecular FormulaC54H38N4O2
Molecular Weight774.92 g/mol
Exact Mass774.30
IUPAC Name[6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=c3/c4c(c(-c5ccccc5)c5cc(C)ccc35)C(OC(=O)c3ccccc3)=C(N=4)c3ccc2[nH]3)cc1
InChIInChI=1S/C54H38N4O2/c1-31-14-19-35(20-15-31)47-40-24-25-41(55-40)48(36-21-16-32(2)17-22-36)43-28-29-45(57-43)51-53(60-54(59)37-12-8-5-9-13-37)50-46(34-10-6-4-7-11-34)39-30-33(3)18-23-38(39)49(52(50)58-51)44-27-26-42(47)56-44/h4-30,56-57H,1-3H3/b47-40-,47-42-,48-41-,48-43-,49-44-,51-45-
InChIKeyHIPZHOSGWWPKSY-JXFWQJCUSA-N
XLogP10.67
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 510.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate?
The IUPAC name of [6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate (CID 135489444) is [6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate.
What is the SMILES notation for [6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate?
The canonical SMILES for [6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate is Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=c3/c4c(c(-c5ccccc5)c5cc(C)ccc35)C(OC(=O)c3ccccc3)=C(N=4)c3ccc2[nH]3)cc1.
What is the InChIKey of [6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate?
The InChIKey is HIPZHOSGWWPKSY-JXFWQJCUSA-N. The full InChI is InChI=1S/C54H38N4O2/c1-31-14-19-35(20-15-31)47-40-24-25-41(55-40)48(36-21-16-32(2)17-22-36)43-28-29-45(57-43)51-53(60-54(59)37-12-8-5-9-13-37)50-46(34-10-6-4-7-11-34)39-30-33(3)18-23-38(39)49(52(50)58-51)44-27-26-42(47)56-44/h4-30,56-57H,1-3H3/b47-40-,47-42-,48-41-,48-43-,49-44-,51-45-.
What are the key properties of [6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate?
[6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate has a molecular weight of 774.92 g/mol, XLogP of 10.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate is sourced from PubChem (CID 135489444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).