4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde

C58H53N3O3 — CID 143088809

IUPAC4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde
SMILESCCCCCCn1c2ccc(-c3ccc(C=O)cc3)cc2c2c3c(c4cc(-c5ccc(C=O)cc5)ccc4n3C)c3c(c4cc(-c5ccc(C=O)cc5)ccc4n3CCCCCC)c21
InChIInChI=1S/C58H53N3O3/c1-4-6-8-10-30-60-51-28-25-45(42-20-14-39(36-63)15-21-42)33-48(51)54-56-53(47-32-44(24-27-50(47)59(56)3)41-18-12-38(35-62)13-19-41)57-55(58(54)60)49-34-46(43-22-16-40(37-64)17-23-43)26-29-52(49)61(57)31-11-9-7-5-2/h12-29,32-37H,4-11,30-31H2,1-3H3
InChIKeyDFFKITRSIWZQPC-UHFFFAOYSA-N
MW840.08 g/mol
LogP15.15
Rot. Bonds16

About 4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde

4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde (PubChem CID 143088809) has the molecular formula C58H53N3O3 and a molecular weight of 840.08 g/mol. Its IUPAC name is 4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde
PubChem CID143088809
Molecular FormulaC58H53N3O3
Molecular Weight840.08 g/mol
Exact Mass839.41
IUPAC Name4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde
SMILESCCCCCCn1c2ccc(-c3ccc(C=O)cc3)cc2c2c3c(c4cc(-c5ccc(C=O)cc5)ccc4n3C)c3c(c4cc(-c5ccc(C=O)cc5)ccc4n3CCCCCC)c21
InChIInChI=1S/C58H53N3O3/c1-4-6-8-10-30-60-51-28-25-45(42-20-14-39(36-63)15-21-42)33-48(51)54-56-53(47-32-44(24-27-50(47)59(56)3)41-18-12-38(35-62)13-19-41)57-55(58(54)60)49-34-46(43-22-16-40(37-64)17-23-43)26-29-52(49)61(57)31-11-9-7-5-2/h12-29,32-37H,4-11,30-31H2,1-3H3
InChIKeyDFFKITRSIWZQPC-UHFFFAOYSA-N
XLogP15.15
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.08
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde with MolForge

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Related Compounds

9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazole-3-carbaldehyde
CID 156767863
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825
N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline
CID 131970444
5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
9-octylcarbazole-2-carbaldehyde
CID 71623415
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde
CID 175666510
9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
CID 172869489
4-[9-dodecyl-6,8-bis[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline
CID 102495876
9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-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 102198459
4-[(E)-2-[5-[(E)-2-[14,23-bis[(E)-2-[5-[(E)-2-(4-cyanophenyl)ethenyl]thiophen-2-yl]ethenyl]-9,18,27-tridodecyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]ethenyl]thiophen-2-yl]ethenyl]benzonitrile
CID 51051338
3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole
CID 139088492

Frequently Asked Questions

What is the IUPAC name of 4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde?
The IUPAC name of 4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde (CID 143088809) is 4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde.
What is the SMILES notation for 4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde?
The canonical SMILES for 4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde is CCCCCCn1c2ccc(-c3ccc(C=O)cc3)cc2c2c3c(c4cc(-c5ccc(C=O)cc5)ccc4n3C)c3c(c4cc(-c5ccc(C=O)cc5)ccc4n3CCCCCC)c21.
What is the InChIKey of 4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde?
The InChIKey is DFFKITRSIWZQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53N3O3/c1-4-6-8-10-30-60-51-28-25-45(42-20-14-39(36-63)15-21-42)33-48(51)54-56-53(47-32-44(24-27-50(47)59(56)3)41-18-12-38(35-62)13-19-41)57-55(58(54)60)49-34-46(43-22-16-40(37-64)17-23-43)26-29-52(49)61(57)31-11-9-7-5-2/h12-29,32-37H,4-11,30-31H2,1-3H3.
What are the key properties of 4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde?
4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde has a molecular weight of 840.08 g/mol, XLogP of 15.15, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde is sourced from PubChem (CID 143088809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).