7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene

C36H24N8O2 — CID 158074022

IUPAC7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene
SMILESO=[N+]([O-])c1ccncc1-c1cncc2ccn(-c3ccccc3)c12.c1ccc(-n2ccc3cnc4[nH]c5ccncc5c4c32)cc1
InChIInChI=1S/C18H12N4O2.C18H12N4/c23-22(24)17-6-8-19-11-15(17)16-12-20-10-13-7-9-21(18(13)16)14-4-2-1-3-5-14;1-2-4-13(5-3-1)22-9-7-12-10-20-18-16(17(12)22)14-11-19-8-6-15(14)21-18/h1-12H;1-11H,(H,20,21)
InChIKeyFMDQWBQXPVHAOC-UHFFFAOYSA-N
MW600.64 g/mol
LogP8.05
Rot. Bonds4

About 7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene

7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene (PubChem CID 158074022) has the molecular formula C36H24N8O2 and a molecular weight of 600.64 g/mol. Its IUPAC name is 7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene.

Molecular Properties

Compound Name7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene
PubChem CID158074022
Molecular FormulaC36H24N8O2
Molecular Weight600.64 g/mol
Exact Mass600.20
IUPAC Name7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene
SMILESO=[N+]([O-])c1ccncc1-c1cncc2ccn(-c3ccccc3)c12.c1ccc(-n2ccc3cnc4[nH]c5ccncc5c4c32)cc1
InChIInChI=1S/C18H12N4O2.C18H12N4/c23-22(24)17-6-8-19-11-15(17)16-12-20-10-13-7-9-21(18(13)16)14-4-2-1-3-5-14;1-2-4-13(5-3-1)22-9-7-12-10-20-18-16(17(12)22)14-11-19-8-6-15(14)21-18/h1-12H;1-11H,(H,20,21)
InChIKeyFMDQWBQXPVHAOC-UHFFFAOYSA-N
XLogP8.05
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene with MolForge

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Related Compounds

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CID 44546493
12-[4-(Piperidin-1-ylmethyl)phenyl]-4-pyrazin-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 44545753
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N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 56666657
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CID 58266718
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CID 72195471
6-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-nitrophenyl)-9H-pyrido[2,3-b]indol-4-amine
CID 72195608
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CID 16241900
N',N'-diethyl-N-(6-nitro-9H-pyrido[2,3-b]indol-4-yl)ethane-1,2-diamine
CID 44523414
(3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 73354355
N-[2-(1H-indol-3-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 137644929
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CID 72195055

Frequently Asked Questions

What is the IUPAC name of 7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene?
The IUPAC name of 7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene (CID 158074022) is 7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene.
What is the SMILES notation for 7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene?
The canonical SMILES for 7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene is O=[N+]([O-])c1ccncc1-c1cncc2ccn(-c3ccccc3)c12.c1ccc(-n2ccc3cnc4[nH]c5ccncc5c4c32)cc1.
What is the InChIKey of 7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene?
The InChIKey is FMDQWBQXPVHAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2.C18H12N4/c23-22(24)17-6-8-19-11-15(17)16-12-20-10-13-7-9-21(18(13)16)14-4-2-1-3-5-14;1-2-4-13(5-3-1)22-9-7-12-10-20-18-16(17(12)22)14-11-19-8-6-15(14)21-18/h1-12H;1-11H,(H,20,21).
What are the key properties of 7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene?
7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene has a molecular weight of 600.64 g/mol, XLogP of 8.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitro-3-pyridinyl)-1-phenylpyrrolo[3,2-c]pyridine;3-phenyl-3,8,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),12,14-heptaene is sourced from PubChem (CID 158074022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).