9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol

C70H47BrN14O2 — CID 157317875

IUPAC9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol
SMILESC.C.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[C-]#[N+]c1cc2c3ccc(Br)nc3c3cc(C)nn3c2cc1[N+]#[C-].[C-]#[N+]c1cc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)nc3c3cc(C)nn3c2cc1[N+]#[C-]
InChIInChI=1S/C34H19N7O.C17H8BrN5.C17H12N2O.2CH4/c1-20-16-31-34-24(25-18-26(35-2)27(36-3)19-30(25)41(31)39-20)13-14-33(38-34)42-21-11-12-23-22-8-4-5-9-28(22)40(29(23)17-21)32-10-6-7-15-37-32;1-9-6-15-17-10(4-5-16(18)21-17)11-7-12(19-2)13(20-3)8-14(11)23(15)22-9;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;;/h4-19H,1H3;4-8H,1H3;1-11,20H;2*1H4
InChIKeyBDUYIIVQBQTOKJ-UHFFFAOYSA-N
MW1196.15 g/mol
LogP19.09
Rot. Bonds4

About 9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol

9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol (PubChem CID 157317875) has the molecular formula C70H47BrN14O2 and a molecular weight of 1196.15 g/mol. Its IUPAC name is 9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol.

Molecular Properties

Compound Name9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol
PubChem CID157317875
Molecular FormulaC70H47BrN14O2
Molecular Weight1196.15 g/mol
Exact Mass1194.32
IUPAC Name9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol
SMILESC.C.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[C-]#[N+]c1cc2c3ccc(Br)nc3c3cc(C)nn3c2cc1[N+]#[C-].[C-]#[N+]c1cc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)nc3c3cc(C)nn3c2cc1[N+]#[C-]
InChIInChI=1S/C34H19N7O.C17H8BrN5.C17H12N2O.2CH4/c1-20-16-31-34-24(25-18-26(35-2)27(36-3)19-30(25)41(31)39-20)13-14-33(38-34)42-21-11-12-23-22-8-4-5-9-28(22)40(29(23)17-21)32-10-6-7-15-37-32;1-9-6-15-17-10(4-5-16(18)21-17)11-7-12(19-2)13(20-3)8-14(11)23(15)22-9;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;;/h4-19H,1H3;4-8H,1H3;1-11,20H;2*1H4
InChIKeyBDUYIIVQBQTOKJ-UHFFFAOYSA-N
XLogP19.09
TPSA142.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.15
LogP ≤ 519.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol with MolForge

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Related Compounds

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CID 161148189
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CID 161480012
3,7-Di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenoxazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenoxazine
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15,16-Diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
CID 140950621
15,16-Diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
CID 140951115
2-Bromo-9-pyridin-2-ylcarbazole;2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-13-ol;methane;13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
CID 157086799
CID 157129596
CID 157129596
CID 157157848
CID 157157848
CID 157195548
CID 157195548
dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;1,2-dibromobenzene;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;9-pyridin-2-ylcarbazol-2-ol
CID 157247070
2-[3-(Benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;1-(3-bromophenyl)benzimidazole;9-(4-tert-butyl-2-pyridinyl)carbazol-2-ol
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Frequently Asked Questions

What is the IUPAC name of 9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol?
The IUPAC name of 9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol (CID 157317875) is 9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol.
What is the SMILES notation for 9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol?
The canonical SMILES for 9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol is C.C.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[C-]#[N+]c1cc2c3ccc(Br)nc3c3cc(C)nn3c2cc1[N+]#[C-].[C-]#[N+]c1cc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)nc3c3cc(C)nn3c2cc1[N+]#[C-].
What is the InChIKey of 9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol?
The InChIKey is BDUYIIVQBQTOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N7O.C17H8BrN5.C17H12N2O.2CH4/c1-20-16-31-34-24(25-18-26(35-2)27(36-3)19-30(25)41(31)39-20)13-14-33(38-34)42-21-11-12-23-22-8-4-5-9-28(22)40(29(23)17-21)32-10-6-7-15-37-32;1-9-6-15-17-10(4-5-16(18)21-17)11-7-12(19-2)13(20-3)8-14(11)23(15)22-9;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;;/h4-19H,1H3;4-8H,1H3;1-11,20H;2*1H4.
What are the key properties of 9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol?
9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol has a molecular weight of 1196.15 g/mol, XLogP of 19.09, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-15,16-diisocyano-4-methyl-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;methane;9-pyridin-2-ylcarbazol-2-ol is sourced from PubChem (CID 157317875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).