4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile

About 4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile

4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile (PubChem CID 153283686) has the molecular formula C55H36N6O2 and a molecular weight of 812.93 g/mol. Its IUPAC name is 4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile.

Molecular Properties

Compound Name	4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile
PubChem CID	153283686
Molecular Formula	C55H36N6O2
Molecular Weight	812.93 g/mol
Exact Mass	812.29
IUPAC Name	4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile
SMILES	[C-]#[N+]c1ccc(N(c2ccccc2)c2cc3c(c4oc(C)nc24)-c2c(cc(N(c4ccccc4)c4ccc(C#N)cc4)c4nc(C)oc24)C3(c2ccccc2)c2ccccc2)cc1
InChI	InChI=1S/C55H36N6O2/c1-35-58-51-47(60(41-20-12-6-13-21-41)43-28-24-37(34-56)25-29-43)32-45-49(53(51)62-35)50-46(55(45,38-16-8-4-9-17-38)39-18-10-5-11-19-39)33-48(52-54(50)63-36(2)59-52)61(42-22-14-7-15-23-42)44-30-26-40(57-3)27-31-44/h4-33H,1-2H3
InChIKey	ZNRDPOXOJLGREL-UHFFFAOYSA-N
XLogP	14.31
TPSA	86.69 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.93
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile?

The IUPAC name of 4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile (CID 153283686) is 4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile.

What is the SMILES notation for 4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile?

The canonical SMILES for 4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccccc2)c2cc3c(c4oc(C)nc24)-c2c(cc(N(c4ccccc4)c4ccc(C#N)cc4)c4nc(C)oc24)C3(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile?

The InChIKey is ZNRDPOXOJLGREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N6O2/c1-35-58-51-47(60(41-20-12-6-13-21-41)43-28-24-37(34-56)25-29-43)32-45-49(53(51)62-35)50-46(55(45,38-16-8-4-9-17-38)39-18-10-5-11-19-39)33-48(52-54(50)63-36(2)59-52)61(42-22-14-7-15-23-42)44-30-26-40(57-3)27-31-44/h4-33H,1-2H3.

What are the key properties of 4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile?

4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile has a molecular weight of 812.93 g/mol, XLogP of 14.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[14-(N-(4-isocyanophenyl)anilino)-5,17-dimethyl-11,11-diphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaen-8-yl]anilino)benzonitrile is sourced from PubChem (CID 153283686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).