4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile

C74H44N4O2 — CID 163849749

IUPAC4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile
SMILESN#CC1=CC=C(N(c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cccc6c5oc5c(-c7ccccc7)cc7ccccc7c56)ccc5ccc2c3c54)c2cccc3c2oc2c(-c4ccccc4)cc4ccccc4c23)CC1
InChIInChI=1S/C74H44N4O2/c75-43-45-25-33-53(34-26-45)77(65-23-11-21-59-69-55-19-9-7-17-51(55)41-61(73(69)79-71(59)65)47-13-3-1-4-14-47)63-39-31-49-30-38-58-64(40-32-50-29-37-57(63)67(49)68(50)58)78(54-35-27-46(44-76)28-36-54)66-24-12-22-60-70-56-20-10-8-18-52(56)42-62(74(70)80-72(60)66)48-15-5-2-6-16-48/h1-27,29-35,37-42H,28,36H2
InChIKeyOTILQUVGDAVULO-UHFFFAOYSA-N
MW1021.19 g/mol
LogP20.63
Rot. Bonds8

About 4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile

4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile (PubChem CID 163849749) has the molecular formula C74H44N4O2 and a molecular weight of 1021.19 g/mol. Its IUPAC name is 4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile
PubChem CID163849749
Molecular FormulaC74H44N4O2
Molecular Weight1021.19 g/mol
Exact Mass1020.35
IUPAC Name4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile
SMILESN#CC1=CC=C(N(c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cccc6c5oc5c(-c7ccccc7)cc7ccccc7c56)ccc5ccc2c3c54)c2cccc3c2oc2c(-c4ccccc4)cc4ccccc4c23)CC1
InChIInChI=1S/C74H44N4O2/c75-43-45-25-33-53(34-26-45)77(65-23-11-21-59-69-55-19-9-7-17-51(55)41-61(73(69)79-71(59)65)47-13-3-1-4-14-47)63-39-31-49-30-38-58-64(40-32-50-29-37-57(63)67(49)68(50)58)78(54-35-27-46(44-76)28-36-54)66-24-12-22-60-70-56-20-10-8-18-52(56)42-62(74(70)80-72(60)66)48-15-5-2-6-16-48/h1-27,29-35,37-42H,28,36H2
InChIKeyOTILQUVGDAVULO-UHFFFAOYSA-N
XLogP20.63
TPSA80.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.19
LogP ≤ 520.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile with MolForge

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Related Compounds

1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 118944405
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
6-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine
CID 130289732
1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine
CID 163714704
6-phenyl-N,N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)naphtho[2,1-b][1]benzofuran-8-amine
CID 130290539
6-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-8-amine
CID 130290660
1-N,6-N-diphenyl-1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-11-yl)pyrene-1,6-diamine;1-N-naphtho[2,1-b][1]benzofuran-6-yl-6-N-naphtho[2,1-b][1]benzofuran-8-yl-1-N,6-N-diphenylpyrene-1,6-diamine
CID 157353802
6-N-(6-cyclohexylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 146579315
1-N-(6-cyclohexylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-diphenyl-6-N-(4-phenylphenyl)pyrene-1,6-diamine;1-N-(6-cyclohexylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 159264056
4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane
CID 144777447
N-(4-phenanthren-9-ylphenyl)-6-phenyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-8-amine
CID 130289864
1-N,6-N-diphenyl-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,6-diamine
CID 87619571

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile?
The IUPAC name of 4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile (CID 163849749) is 4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile.
What is the SMILES notation for 4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile?
The canonical SMILES for 4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile is N#CC1=CC=C(N(c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cccc6c5oc5c(-c7ccccc7)cc7ccccc7c56)ccc5ccc2c3c54)c2cccc3c2oc2c(-c4ccccc4)cc4ccccc4c23)CC1.
What is the InChIKey of 4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile?
The InChIKey is OTILQUVGDAVULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H44N4O2/c75-43-45-25-33-53(34-26-45)77(65-23-11-21-59-69-55-19-9-7-17-51(55)41-61(73(69)79-71(59)65)47-13-3-1-4-14-47)63-39-31-49-30-38-58-64(40-32-50-29-37-57(63)67(49)68(50)58)78(54-35-27-46(44-76)28-36-54)66-24-12-22-60-70-56-20-10-8-18-52(56)42-62(74(70)80-72(60)66)48-15-5-2-6-16-48/h1-27,29-35,37-42H,28,36H2.
What are the key properties of 4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile?
4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile has a molecular weight of 1021.19 g/mol, XLogP of 20.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile is sourced from PubChem (CID 163849749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).