7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile

C63H51N6O3P — CID 140745695

IUPAC7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1N2c1c(C#N)c2c(c(P(=O)(c3ccccc3)c3ccccc3)c1N1c3ccc(C#N)cc3Oc3cc(C(C)(C)C)ccc31)C1CCC2N1c1ccccc1
InChIInChI=1S/C63H51N6O3P/c1-62(2,3)40-24-28-48-54(34-40)72-56-36-42(66-7)26-30-50(56)68(48)59-46(38-65)57-51-31-32-52(67(51)43-17-11-8-12-18-43)58(57)61(73(70,44-19-13-9-14-20-44)45-21-15-10-16-22-45)60(59)69-47-27-23-39(37-64)33-53(47)71-55-35-41(63(4,5)6)25-29-49(55)69/h8-30,33-36,51-52H,31-32H2,1-6H3
InChIKeySUOOGBUTFLPQER-UHFFFAOYSA-N
MW971.11 g/mol
LogP15.76
Rot. Bonds6

About 7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile

7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile (PubChem CID 140745695) has the molecular formula C63H51N6O3P and a molecular weight of 971.11 g/mol. Its IUPAC name is 7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile.

Molecular Properties

Compound Name7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile
PubChem CID140745695
Molecular FormulaC63H51N6O3P
Molecular Weight971.11 g/mol
Exact Mass970.38
IUPAC Name7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1N2c1c(C#N)c2c(c(P(=O)(c3ccccc3)c3ccccc3)c1N1c3ccc(C#N)cc3Oc3cc(C(C)(C)C)ccc31)C1CCC2N1c1ccccc1
InChIInChI=1S/C63H51N6O3P/c1-62(2,3)40-24-28-48-54(34-40)72-56-36-42(66-7)26-30-50(56)68(48)59-46(38-65)57-51-31-32-52(67(51)43-17-11-8-12-18-43)58(57)61(73(70,44-19-13-9-14-20-44)45-21-15-10-16-22-45)60(59)69-47-27-23-39(37-64)33-53(47)71-55-35-41(63(4,5)6)25-29-49(55)69/h8-30,33-36,51-52H,31-32H2,1-6H3
InChIKeySUOOGBUTFLPQER-UHFFFAOYSA-N
XLogP15.76
TPSA97.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.11
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile with MolForge

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Related Compounds

7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile
CID 122609964
10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile
CID 122609904
4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile
CID 140878435
7-[(7-isocyano-9,9-dimethylfluoren-2-yl)-phenylphosphoryl]-9,9-dimethylfluorene-2-carbonitrile
CID 140877475
42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile
CID 162713920
42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile
CID 162713874
7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile
CID 140877500
8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile
CID 162713483
1,4-bis(17-tert-butyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2,3-dicarbonitrile
CID 122610008
8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile
CID 162713977
3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 122606818
3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 140878395

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile?
The IUPAC name of 7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile (CID 140745695) is 7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile.
What is the SMILES notation for 7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile?
The canonical SMILES for 7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1N2c1c(C#N)c2c(c(P(=O)(c3ccccc3)c3ccccc3)c1N1c3ccc(C#N)cc3Oc3cc(C(C)(C)C)ccc31)C1CCC2N1c1ccccc1.
What is the InChIKey of 7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile?
The InChIKey is SUOOGBUTFLPQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51N6O3P/c1-62(2,3)40-24-28-48-54(34-40)72-56-36-42(66-7)26-30-50(56)68(48)59-46(38-65)57-51-31-32-52(67(51)43-17-11-8-12-18-43)58(57)61(73(70,44-19-13-9-14-20-44)45-21-15-10-16-22-45)60(59)69-47-27-23-39(37-64)33-53(47)71-55-35-41(63(4,5)6)25-29-49(55)69/h8-30,33-36,51-52H,31-32H2,1-6H3.
What are the key properties of 7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile?
7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile has a molecular weight of 971.11 g/mol, XLogP of 15.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile is sourced from PubChem (CID 140745695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).