8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine

C36H26N6O — CID 153411606

IUPAC8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
SMILES[C-]#[N+]c1cccc2c1c1ccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc1c1nnc(C)n21
InChIInChI=1S/C36H26N6O/c1-21(2)23-16-17-38-34(18-23)42-31-10-6-5-8-26(31)27-14-12-25(20-33(27)42)43-24-13-15-28-29(19-24)36-40-39-22(3)41(36)32-11-7-9-30(37-4)35(28)32/h5-21H,1-3H3
InChIKeyQEJKPKWGOPXUSB-UHFFFAOYSA-N
MW558.65 g/mol
LogP9.30
Rot. Bonds4

About 8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine

8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 153411606) has the molecular formula C36H26N6O and a molecular weight of 558.65 g/mol. Its IUPAC name is 8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID153411606
Molecular FormulaC36H26N6O
Molecular Weight558.65 g/mol
Exact Mass558.22
IUPAC Name8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
SMILES[C-]#[N+]c1cccc2c1c1ccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc1c1nnc(C)n21
InChIInChI=1S/C36H26N6O/c1-21(2)23-16-17-38-34(18-23)42-31-10-6-5-8-26(31)27-14-12-25(20-33(27)42)43-24-13-15-28-29(19-24)36-40-39-22(3)41(36)32-11-7-9-30(37-4)35(28)32/h5-21H,1-3H3
InChIKeyQEJKPKWGOPXUSB-UHFFFAOYSA-N
XLogP9.30
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine
CID 153411649
2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 170513445
2-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyquinoline-8-thiol
CID 176606775
2-[3-isocyano-5-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 155636086
2-bromo-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 118915707
9-(4-propan-2-yl-2-pyridinyl)-2-(3-pyridin-2-yloxyphenyl)carbazole
CID 153421041
10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 140950185
3-(2-methylphenyl)-11-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
CID 153411411
2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153416798
2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 172534034
5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-8,10-dioxa-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene
CID 155650069
2-[3-[4-(4-methyl-2,6-diphenylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153414664

Frequently Asked Questions

What is the IUPAC name of 8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine (CID 153411606) is 8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine is [C-]#[N+]c1cccc2c1c1ccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc1c1nnc(C)n21.
What is the InChIKey of 8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is QEJKPKWGOPXUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N6O/c1-21(2)23-16-17-38-34(18-23)42-31-10-6-5-8-26(31)27-14-12-25(20-33(27)42)43-24-13-15-28-29(19-24)36-40-39-22(3)41(36)32-11-7-9-30(37-4)35(28)32/h5-21H,1-3H3.
What are the key properties of 8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine?
8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 558.65 g/mol, XLogP of 9.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyano-3-methyl-11-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 153411606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).