4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde

C45H24N6O3 — CID 175519128

IUPAC4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc3nc4c5nc6cc(-c7ccc(C=O)cc7)ccc6nc5c5nc6cc(-c7ccc(C=O)cc7)ccc6nc5c4nc3c2)cc1
InChIInChI=1S/C45H24N6O3/c52-22-25-1-7-28(8-2-25)31-13-16-34-37(19-31)49-43-40(46-34)44-42(48-36-18-15-33(21-39(36)50-44)30-11-5-27(24-54)6-12-30)45-41(43)47-35-17-14-32(20-38(35)51-45)29-9-3-26(23-53)4-10-29/h1-24H
InChIKeyGBQCMEYYZLJNRF-UHFFFAOYSA-N
MW696.73 g/mol
LogP9.41
Rot. Bonds6

About 4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde

4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde (PubChem CID 175519128) has the molecular formula C45H24N6O3 and a molecular weight of 696.73 g/mol. Its IUPAC name is 4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde.

Molecular Properties

Compound Name4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde
PubChem CID175519128
Molecular FormulaC45H24N6O3
Molecular Weight696.73 g/mol
Exact Mass696.19
IUPAC Name4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc3nc4c5nc6cc(-c7ccc(C=O)cc7)ccc6nc5c5nc6cc(-c7ccc(C=O)cc7)ccc6nc5c4nc3c2)cc1
InChIInChI=1S/C45H24N6O3/c52-22-25-1-7-28(8-2-25)31-13-16-34-37(19-31)49-43-40(46-34)44-42(48-36-18-15-33(21-39(36)50-44)30-11-5-27(24-54)6-12-30)45-41(43)47-35-17-14-32(20-38(35)51-45)29-9-3-26(23-53)4-10-29/h1-24H
InChIKeyGBQCMEYYZLJNRF-UHFFFAOYSA-N
XLogP9.41
TPSA128.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.73
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde?
The IUPAC name of 4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde (CID 175519128) is 4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde.
What is the SMILES notation for 4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde?
The canonical SMILES for 4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde is O=Cc1ccc(-c2ccc3nc4c5nc6cc(-c7ccc(C=O)cc7)ccc6nc5c5nc6cc(-c7ccc(C=O)cc7)ccc6nc5c4nc3c2)cc1.
What is the InChIKey of 4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde?
The InChIKey is GBQCMEYYZLJNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N6O3/c52-22-25-1-7-28(8-2-25)31-13-16-34-37(19-31)49-43-40(46-34)44-42(48-36-18-15-33(21-39(36)50-44)30-11-5-27(24-54)6-12-30)45-41(43)47-35-17-14-32(20-38(35)51-45)29-9-3-26(23-53)4-10-29/h1-24H.
What are the key properties of 4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde?
4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde has a molecular weight of 696.73 g/mol, XLogP of 9.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde is sourced from PubChem (CID 175519128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).