4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile

C46H28N4O — CID 146497317

IUPAC4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccccc5)c5ccc(C#N)cc5)ccc3cc24)cc1
InChIInChI=1S/C46H28N4O/c47-29-31-11-17-39(18-12-31)49(37-7-3-1-4-8-37)41-21-15-33-25-43-44-26-34-16-22-42(24-36(34)28-46(44)51-45(43)27-35(33)23-41)50(38-9-5-2-6-10-38)40-19-13-32(30-48)14-20-40/h1-28H
InChIKeyABJPJOMDKIGERP-UHFFFAOYSA-N
MW652.76 g/mol
LogP12.58
Rot. Bonds6

About 4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile

4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile (PubChem CID 146497317) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile
PubChem CID146497317
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccccc5)c5ccc(C#N)cc5)ccc3cc24)cc1
InChIInChI=1S/C46H28N4O/c47-29-31-11-17-39(18-12-31)49(37-7-3-1-4-8-37)41-21-15-33-25-43-44-26-34-16-22-42(24-36(34)28-46(44)51-45(43)27-35(33)23-41)50(38-9-5-2-6-10-38)40-19-13-32(30-48)14-20-40/h1-28H
InChIKeyABJPJOMDKIGERP-UHFFFAOYSA-N
XLogP12.58
TPSA67.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile with MolForge

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Related Compounds

4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile
CID 155359666
4-(N-[23-(N-(4-isocyanophenyl)anilino)-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-tridecaen-8-yl]anilino)benzonitrile
CID 155644742
9,23-bis(N-phenylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
CID 155360779
2-(N-[23-(N-(2-cyanophenyl)anilino)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]anilino)benzonitrile
CID 155360200
4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-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-tridecaen-8-yl]anilino)benzonitrile
CID 155644962
8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-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;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-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-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-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 160666533
4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile
CID 155644994
4-(N-[4-[7-[4-(N-dibenzofuran-3-ylanilino)phenyl]naphthalen-2-yl]phenyl]-4-phenylanilino)benzonitrile
CID 149392924
9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155361877
9-N,23-N-diphenyl-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 146497283
4-[N-dibenzofuran-3-yl-4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]anilino]benzonitrile
CID 71126867
8-N,23-N-di(phenanthren-2-yl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155361439

Frequently Asked Questions

What is the IUPAC name of 4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile?
The IUPAC name of 4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile (CID 146497317) is 4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile?
The canonical SMILES for 4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile is N#Cc1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccccc5)c5ccc(C#N)cc5)ccc3cc24)cc1.
What is the InChIKey of 4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile?
The InChIKey is ABJPJOMDKIGERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c47-29-31-11-17-39(18-12-31)49(37-7-3-1-4-8-37)41-21-15-33-25-43-44-26-34-16-22-42(24-36(34)28-46(44)51-45(43)27-35(33)23-41)50(38-9-5-2-6-10-38)40-19-13-32(30-48)14-20-40/h1-28H.
What are the key properties of 4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile?
4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile has a molecular weight of 652.76 g/mol, XLogP of 12.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile is sourced from PubChem (CID 146497317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).