4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile

C50H27N7 — CID 156625981

IUPAC4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2ccc3cc4c5ccc(N(c6ccc(C#N)cc6)c6ccc(C#N)cc6)cc5n5c6ccccc6c(c3c2)c45)cc1
InChIInChI=1S/C50H27N7/c1-54-36-13-22-40(23-14-36)55(37-15-6-32(29-51)7-16-37)41-21-12-35-26-46-43-25-24-42(28-48(43)57-47-5-3-2-4-44(47)49(50(46)57)45(35)27-41)56(38-17-8-33(30-52)9-18-38)39-19-10-34(31-53)11-20-39/h2-28H
InChIKeyOKBWPCQQPXQQKU-UHFFFAOYSA-N
MW725.82 g/mol
LogP13.10
Rot. Bonds6

About 4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile

4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile (PubChem CID 156625981) has the molecular formula C50H27N7 and a molecular weight of 725.82 g/mol. Its IUPAC name is 4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile
PubChem CID156625981
Molecular FormulaC50H27N7
Molecular Weight725.82 g/mol
Exact Mass725.23
IUPAC Name4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2ccc3cc4c5ccc(N(c6ccc(C#N)cc6)c6ccc(C#N)cc6)cc5n5c6ccccc6c(c3c2)c45)cc1
InChIInChI=1S/C50H27N7/c1-54-36-13-22-40(23-14-36)55(37-15-6-32(29-51)7-16-37)41-21-12-35-26-46-43-25-24-42(28-48(43)57-47-5-3-2-4-44(47)49(50(46)57)45(35)27-41)56(38-17-8-33(30-52)9-18-38)39-19-10-34(31-53)11-20-39/h2-28H
InChIKeyOKBWPCQQPXQQKU-UHFFFAOYSA-N
XLogP13.10
TPSA86.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.82
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile with MolForge

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Related Compounds

4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile
CID 156626050
4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile
CID 157056567
1-N,4-N-bis(4-fluorophenyl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine;1-N,4-N-bis(4-methoxyphenyl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine;4-[4-(4-isocyano-N-(9-phenylcarbazol-3-yl)anilino)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 161201795
8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile
CID 146376411
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
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
1-N,4-N-diphenyl-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine;N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]anthracen-9-yl]aniline;N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;4-[4-(4-isocyano-N-(9-phenylcarbazol-3-yl)anilino)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 162131164
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
3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 122606818
22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile
CID 140758187
4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile
CID 140926325
4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 140779389

Frequently Asked Questions

What is the IUPAC name of 4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile?
The IUPAC name of 4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile (CID 156625981) is 4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile.
What is the SMILES notation for 4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile?
The canonical SMILES for 4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2ccc3cc4c5ccc(N(c6ccc(C#N)cc6)c6ccc(C#N)cc6)cc5n5c6ccccc6c(c3c2)c45)cc1.
What is the InChIKey of 4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile?
The InChIKey is OKBWPCQQPXQQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N7/c1-54-36-13-22-40(23-14-36)55(37-15-6-32(29-51)7-16-37)41-21-12-35-26-46-43-25-24-42(28-48(43)57-47-5-3-2-4-44(47)49(50(46)57)45(35)27-41)56(38-17-8-33(30-52)9-18-38)39-19-10-34(31-53)11-20-39/h2-28H.
What are the key properties of 4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile?
4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile has a molecular weight of 725.82 g/mol, XLogP of 13.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile is sourced from PubChem (CID 156625981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).