N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine

C56H33N3O — CID 153319754

IUPACN-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine
SMILES[C-]#[N+]c1ccc(N(c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c2cccc3c2c2c4c(ccc2n3-c2ccccc2)oc2ccccc24)cc1
InChIInChI=1S/C56H33N3O/c1-57-35-29-31-37(32-30-35)59(46-25-13-24-45-52(46)40-19-7-11-23-44(40)56(45)42-21-9-5-17-38(42)39-18-6-10-22-43(39)56)48-27-14-26-47-54(48)55-49(58(47)36-15-3-2-4-16-36)33-34-51-53(55)41-20-8-12-28-50(41)60-51/h2-34H
InChIKeySBNCBQQHUDASBY-UHFFFAOYSA-N
MW763.90 g/mol
LogP15.05
Rot. Bonds4

About N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine

N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine (PubChem CID 153319754) has the molecular formula C56H33N3O and a molecular weight of 763.90 g/mol. Its IUPAC name is N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine.

Molecular Properties

Compound NameN-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine
PubChem CID153319754
Molecular FormulaC56H33N3O
Molecular Weight763.90 g/mol
Exact Mass763.26
IUPAC NameN-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine
SMILES[C-]#[N+]c1ccc(N(c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c2cccc3c2c2c4c(ccc2n3-c2ccccc2)oc2ccccc24)cc1
InChIInChI=1S/C56H33N3O/c1-57-35-29-31-37(32-30-35)59(46-25-13-24-45-52(46)40-19-7-11-23-44(40)56(45)42-21-9-5-17-38(42)39-18-6-10-22-43(39)56)48-27-14-26-47-54(48)55-49(58(47)36-15-3-2-4-16-36)33-34-51-53(55)41-20-8-12-28-50(41)60-51/h2-34H
InChIKeySBNCBQQHUDASBY-UHFFFAOYSA-N
XLogP15.05
TPSA25.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.90
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine with MolForge

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Related Compounds

N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine;9-phenyl-N-(2-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-3-amine;9-phenyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-3-amine
CID 165022817
N-(4-phenylphenyl)-N-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-yldibenzofuran-1-amine
CID 121391790
N-dibenzofuran-4-yl-7-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzofuro[2,3-b]carbazol-11-amine
CID 146333003
N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzofuran-6-amine
CID 156688425
N-dibenzofuran-1-yl-8-(9-phenylcarbazol-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-amine
CID 138577550
N-(2-dibenzofuran-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 176583278
N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzofuro[2,3-g]carbazol-3-amine
CID 146332893
N,N-di(dibenzofuran-1-yl)-8-(9-phenylcarbazol-3-yl)dibenzofuran-1-amine;N-(9,9-dimethylfluoren-4-yl)-8-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 165103115
N-naphtho[2,1-b][1]benzofuran-10-yl-5-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzofuro[2,3-g]carbazol-3-amine
CID 146333021
N,12-diphenyl-7-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzofuro[2,3-b]carbazol-10-amine
CID 170377110
N-(2-dibenzofuran-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-1-amine
CID 176583162
N-(9,9-diphenylfluoren-4-yl)-12-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzofuro[2,3-a]carbazol-4-amine
CID 146333018

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine?
The IUPAC name of N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine (CID 153319754) is N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine.
What is the SMILES notation for N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine?
The canonical SMILES for N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine is [C-]#[N+]c1ccc(N(c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c2cccc3c2c2c4c(ccc2n3-c2ccccc2)oc2ccccc24)cc1.
What is the InChIKey of N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine?
The InChIKey is SBNCBQQHUDASBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3O/c1-57-35-29-31-37(32-30-35)59(46-25-13-24-45-52(46)40-19-7-11-23-44(40)56(45)42-21-9-5-17-38(42)39-18-6-10-22-43(39)56)48-27-14-26-47-54(48)55-49(58(47)36-15-3-2-4-16-36)33-34-51-53(55)41-20-8-12-28-50(41)60-51/h2-34H.
What are the key properties of N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine?
N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine has a molecular weight of 763.90 g/mol, XLogP of 15.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanophenyl)-14-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-19-amine is sourced from PubChem (CID 153319754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).