benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine

C130H102N26OS — CID 157162779

IUPACbenzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine
SMILESCC(C)(C)c1ccc(Nc2c(N)c3ccncc3c3cnccc23)cc1.Nc1c(N)c2ccncc2c2cnccc12.Nc1c(Nc2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccncc2c2cnccc12.Nc1c(Nc2cccc3c2sc2ccccc23)c2ccncc2c2cnccc12.Nc1c(Nc2ccccc2)c2ccncc2c2cnccc12.Nc1c(Nc2cccnc2)c2ccncc2c2cnccc12.O=Cc1ccccc1
InChIInChI=1S/C30H21N5.C24H16N4S.C22H22N4.C18H14N4.C17H13N5.C12H10N4.C7H6O/c31-29-23-13-15-32-17-25(23)26-18-33-16-14-24(26)30(29)34-19-9-11-20(12-10-19)35-27-7-3-1-5-21(27)22-6-2-4-8-28(22)35;25-22-15-8-10-26-12-18(15)19-13-27-11-9-16(19)23(22)28-20-6-3-5-17-14-4-1-2-7-21(14)29-24(17)20;1-22(2,3)14-4-6-15(7-5-14)26-21-17-9-11-25-13-19(17)18-12-24-10-8-16(18)20(21)23;19-17-13-6-8-20-10-15(13)16-11-21-9-7-14(16)18(17)22-12-4-2-1-3-5-12;18-16-12-3-6-20-9-14(12)15-10-21-7-4-13(15)17(16)22-11-2-1-5-19-8-11;13-11-7-1-3-15-5-9(7)10-6-16-4-2-8(10)12(11)14;8-6-7-4-2-1-3-5-7/h1-18,34H,31H2;1-13,28H,25H2;4-13,26H,23H2,1-3H3;1-11,22H,19H2;1-10,22H,18H2;1-6H,13-14H2;1-6H
InChIKeyAMOGJOQKPFBDOH-UHFFFAOYSA-N
MW2076.49 g/mol
LogP30.15
Rot. Bonds12

About benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine

benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine (PubChem CID 157162779) has the molecular formula C130H102N26OS and a molecular weight of 2076.49 g/mol. Its IUPAC name is benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine.

Molecular Properties

Compound Namebenzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine
PubChem CID157162779
Molecular FormulaC130H102N26OS
Molecular Weight2076.49 g/mol
Exact Mass2074.85
IUPAC Namebenzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine
SMILESCC(C)(C)c1ccc(Nc2c(N)c3ccncc3c3cnccc23)cc1.Nc1c(N)c2ccncc2c2cnccc12.Nc1c(Nc2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccncc2c2cnccc12.Nc1c(Nc2cccc3c2sc2ccccc23)c2ccncc2c2cnccc12.Nc1c(Nc2ccccc2)c2ccncc2c2cnccc12.Nc1c(Nc2cccnc2)c2ccncc2c2cnccc12.O=Cc1ccccc1
InChIInChI=1S/C30H21N5.C24H16N4S.C22H22N4.C18H14N4.C17H13N5.C12H10N4.C7H6O/c31-29-23-13-15-32-17-25(23)26-18-33-16-14-24(26)30(29)34-19-9-11-20(12-10-19)35-27-7-3-1-5-21(27)22-6-2-4-8-28(22)35;25-22-15-8-10-26-12-18(15)19-13-27-11-9-16(19)23(22)28-20-6-3-5-17-14-4-1-2-7-21(14)29-24(17)20;1-22(2,3)14-4-6-15(7-5-14)26-21-17-9-11-25-13-19(17)18-12-24-10-8-16(18)20(21)23;19-17-13-6-8-20-10-15(13)16-11-21-9-7-14(16)18(17)22-12-4-2-1-3-5-12;18-16-12-3-6-20-9-14(12)15-10-21-7-4-13(15)17(16)22-11-2-1-5-19-8-11;13-11-7-1-3-15-5-9(7)10-6-16-4-2-8(10)12(11)14;8-6-7-4-2-1-3-5-7/h1-18,34H,31H2;1-13,28H,25H2;4-13,26H,23H2,1-3H3;1-11,22H,19H2;1-10,22H,18H2;1-6H,13-14H2;1-6H
InChIKeyAMOGJOQKPFBDOH-UHFFFAOYSA-N
XLogP30.15
TPSA431.86 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002076.49
LogP ≤ 530.15
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine?
The IUPAC name of benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine (CID 157162779) is benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine.
What is the SMILES notation for benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine?
The canonical SMILES for benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine is CC(C)(C)c1ccc(Nc2c(N)c3ccncc3c3cnccc23)cc1.Nc1c(N)c2ccncc2c2cnccc12.Nc1c(Nc2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccncc2c2cnccc12.Nc1c(Nc2cccc3c2sc2ccccc23)c2ccncc2c2cnccc12.Nc1c(Nc2ccccc2)c2ccncc2c2cnccc12.Nc1c(Nc2cccnc2)c2ccncc2c2cnccc12.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine?
The InChIKey is AMOGJOQKPFBDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5.C24H16N4S.C22H22N4.C18H14N4.C17H13N5.C12H10N4.C7H6O/c31-29-23-13-15-32-17-25(23)26-18-33-16-14-24(26)30(29)34-19-9-11-20(12-10-19)35-27-7-3-1-5-21(27)22-6-2-4-8-28(22)35;25-22-15-8-10-26-12-18(15)19-13-27-11-9-16(19)23(22)28-20-6-3-5-17-14-4-1-2-7-21(14)29-24(17)20;1-22(2,3)14-4-6-15(7-5-14)26-21-17-9-11-25-13-19(17)18-12-24-10-8-16(18)20(21)23;19-17-13-6-8-20-10-15(13)16-11-21-9-7-14(16)18(17)22-12-4-2-1-3-5-12;18-16-12-3-6-20-9-14(12)15-10-21-7-4-13(15)17(16)22-11-2-1-5-19-8-11;13-11-7-1-3-15-5-9(7)10-6-16-4-2-8(10)12(11)14;8-6-7-4-2-1-3-5-7/h1-18,34H,31H2;1-13,28H,25H2;4-13,26H,23H2,1-3H3;1-11,22H,19H2;1-10,22H,18H2;1-6H,13-14H2;1-6H.
What are the key properties of benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine?
benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine has a molecular weight of 2076.49 g/mol, XLogP of 30.15, 12 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine is sourced from PubChem (CID 157162779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).