(E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol

C54H41N3O — CID 135813008

IUPAC(E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol
SMILES[2H]c1c([2H])c([2H])c(/C2=C3\C=CC(=N3)/C(c3c([2H])c([2H])c([2H])c([2H])c3[2H])=c3/cc/c([nH]3)=C(\c3c([2H])c([2H])c([2H])c([2H])c3[2H])C3=CC(=c4cc(C(C)(C)C)/c(=C/O)cc43)/C(c3c([2H])c([2H])c([2H])c([2H])c3[2H])=C3/C=CC2=N3)c([2H])c1[2H]
InChIInChI=1S/C54H41N3O/c1-54(2,3)43-32-40-39(30-38(43)33-58)41-31-42(40)51(35-18-10-5-11-19-35)45-25-27-47(56-45)53(37-22-14-7-15-23-37)49-29-28-48(57-49)52(36-20-12-6-13-21-36)46-26-24-44(55-46)50(41)34-16-8-4-9-17-34/h4-33,55,58H,1-3H3/b38-33+,50-44-,51-45-,52-46-,53-49-/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D
InChIKeyZMLNHWGYPKMXJI-TYXVIMOMSA-N
MW768.06 g/mol
LogP9.11
Rot. Bonds4

About (E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol

(E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol (PubChem CID 135813008) has the molecular formula C54H41N3O and a molecular weight of 768.06 g/mol. Its IUPAC name is (E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol.

Molecular Properties

Compound Name(E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol
PubChem CID135813008
Molecular FormulaC54H41N3O
Molecular Weight768.06 g/mol
Exact Mass767.45
IUPAC Name(E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol
SMILES[2H]c1c([2H])c([2H])c(/C2=C3\C=CC(=N3)/C(c3c([2H])c([2H])c([2H])c([2H])c3[2H])=c3/cc/c([nH]3)=C(\c3c([2H])c([2H])c([2H])c([2H])c3[2H])C3=CC(=c4cc(C(C)(C)C)/c(=C/O)cc43)/C(c3c([2H])c([2H])c([2H])c([2H])c3[2H])=C3/C=CC2=N3)c([2H])c1[2H]
InChIInChI=1S/C54H41N3O/c1-54(2,3)43-32-40-39(30-38(43)33-58)41-31-42(40)51(35-18-10-5-11-19-35)45-25-27-47(56-45)53(37-22-14-7-15-23-37)49-29-28-48(57-49)52(36-20-12-6-13-21-36)46-26-24-44(55-46)50(41)34-16-8-4-9-17-34/h4-33,55,58H,1-3H3/b38-33+,50-44-,51-45-,52-46-,53-49-/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D
InChIKeyZMLNHWGYPKMXJI-TYXVIMOMSA-N
XLogP9.11
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.06
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol with MolForge

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Related Compounds

(Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol
CID 135616962
(Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol
CID 135665874
(Z)-(5,10,15,20-tetraphenyl-24H-porphyrin-2-ylidene)methanol
CID 135693179
(E)-[(22Z)-23-amino-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol
CID 135746517
20-Tert-butyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
CID 136812087
Tetra-phenylcarbaporphyrin
CID 137191416
24-Methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol
CID 137275912
(2Z)-2-[cyclopenta-1,3-dien-1-yl(phenyl)methylidene]-5-[(Z)-[(5Z)-5-[[(5Z)-5-[cyclopenta-1,3-dien-1-yl(phenyl)methylidene]pyrrol-2-yl]-phenylmethylidene]pyrrol-2-ylidene]-phenylmethyl]pyrrole
CID 177419643

Frequently Asked Questions

What is the IUPAC name of (E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol?
The IUPAC name of (E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol (CID 135813008) is (E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol.
What is the SMILES notation for (E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol?
The canonical SMILES for (E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol is [2H]c1c([2H])c([2H])c(/C2=C3\C=CC(=N3)/C(c3c([2H])c([2H])c([2H])c([2H])c3[2H])=c3/cc/c([nH]3)=C(\c3c([2H])c([2H])c([2H])c([2H])c3[2H])C3=CC(=c4cc(C(C)(C)C)/c(=C/O)cc43)/C(c3c([2H])c([2H])c([2H])c([2H])c3[2H])=C3/C=CC2=N3)c([2H])c1[2H].
What is the InChIKey of (E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol?
The InChIKey is ZMLNHWGYPKMXJI-TYXVIMOMSA-N. The full InChI is InChI=1S/C54H41N3O/c1-54(2,3)43-32-40-39(30-38(43)33-58)41-31-42(40)51(35-18-10-5-11-19-35)45-25-27-47(56-45)53(37-22-14-7-15-23-37)49-29-28-48(57-49)52(36-20-12-6-13-21-36)46-26-24-44(55-46)50(41)34-16-8-4-9-17-34/h4-33,55,58H,1-3H3/b38-33+,50-44-,51-45-,52-46-,53-49-/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D.
What are the key properties of (E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol?
(E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol has a molecular weight of 768.06 g/mol, XLogP of 9.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol is sourced from PubChem (CID 135813008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).