4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile

C58H32N4O2S — CID 90266440

IUPAC4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc3cc4sc5cc6ccc(N(c7ccc(C#N)cc7)c7cccc8c7oc7ccccc78)cc6cc5c4cc3c2)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C58H32N4O2S/c59-33-35-15-21-41(22-16-35)61(51-11-5-9-47-45-7-1-3-13-53(45)63-57(47)51)43-25-19-37-31-55-49(29-39(37)27-43)50-30-40-28-44(26-20-38(40)32-56(50)65-55)62(42-23-17-36(34-60)18-24-42)52-12-6-10-48-46-8-2-4-14-54(46)64-58(48)52/h1-32H
InChIKeyWTTKOYIGUMNJQT-UHFFFAOYSA-N
MW848.99 g/mol
LogP16.84
Rot. Bonds6

About 4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile

4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile (PubChem CID 90266440) has the molecular formula C58H32N4O2S and a molecular weight of 848.99 g/mol. Its IUPAC name is 4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile
PubChem CID90266440
Molecular FormulaC58H32N4O2S
Molecular Weight848.99 g/mol
Exact Mass848.22
IUPAC Name4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc3cc4sc5cc6ccc(N(c7ccc(C#N)cc7)c7cccc8c7oc7ccccc78)cc6cc5c4cc3c2)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C58H32N4O2S/c59-33-35-15-21-41(22-16-35)61(51-11-5-9-47-45-7-1-3-13-53(45)63-57(47)51)43-25-19-37-31-55-49(29-39(37)27-43)50-30-40-28-44(26-20-38(40)32-56(50)65-55)62(42-23-17-36(34-60)18-24-42)52-12-6-10-48-46-8-2-4-14-54(46)64-58(48)52/h1-32H
InChIKeyWTTKOYIGUMNJQT-UHFFFAOYSA-N
XLogP16.84
TPSA80.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.99
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile with MolForge

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Related Compounds

4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 129082360
8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-diphenyl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 147441136
4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile
CID 166033489
9-N,25-N-di(dibenzofuran-4-yl)-9-N,25-N-diphenyl-14,20-dioxaoctacyclo[15.15.0.03,15.04,13.06,11.019,31.021,30.023,28]dotriaconta-1,3(15),4(13),5,7,9,11,16,18,21(30),22,24,26,28,31-pentadecaene-9,25-diamine
CID 146497471
N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine
CID 154600198
N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine
CID 146494934
4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile
CID 123395631
8-N,23-N-di(dibenzofuran-2-yl)-8-N,23-N-di(dibenzofuran-4-yl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155362763
2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine
CID 123387446
6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile
CID 122579016
5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
CID 146494248
N-naphthalen-2-yl-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-4-amine
CID 172501495

Frequently Asked Questions

What is the IUPAC name of 4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile?
The IUPAC name of 4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile (CID 90266440) is 4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile.
What is the SMILES notation for 4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile?
The canonical SMILES for 4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile is N#Cc1ccc(N(c2ccc3cc4sc5cc6ccc(N(c7ccc(C#N)cc7)c7cccc8c7oc7ccccc78)cc6cc5c4cc3c2)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile?
The InChIKey is WTTKOYIGUMNJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32N4O2S/c59-33-35-15-21-41(22-16-35)61(51-11-5-9-47-45-7-1-3-13-53(45)63-57(47)51)43-25-19-37-31-55-49(29-39(37)27-43)50-30-40-28-44(26-20-38(40)32-56(50)65-55)62(42-23-17-36(34-60)18-24-42)52-12-6-10-48-46-8-2-4-14-54(46)64-58(48)52/h1-32H.
What are the key properties of 4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile?
4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile has a molecular weight of 848.99 g/mol, XLogP of 16.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile is sourced from PubChem (CID 90266440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).