4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile

C69H50N4O2 — CID 146497499

IUPAC4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1ccc(N(c2ccc(C#N)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C69H50N4O2/c1-43(2)47-27-35-53(36-28-47)72(51-31-23-45(41-70)24-32-51)59-39-58-66(68-63(59)55-19-11-13-21-61(55)75-68)65-57(69(58,49-15-7-5-8-16-49)50-17-9-6-10-18-50)40-60(67-64(65)56-20-12-14-22-62(56)74-67)73(52-33-25-46(42-71)26-34-52)54-37-29-48(30-38-54)44(3)4/h5-40,43-44H,1-4H3
InChIKeyIMNCUJCJYMPNRE-UHFFFAOYSA-N
MW967.19 g/mol
LogP18.78
Rot. Bonds10

About 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile

4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile (PubChem CID 146497499) has the molecular formula C69H50N4O2 and a molecular weight of 967.19 g/mol. Its IUPAC name is 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile
PubChem CID146497499
Molecular FormulaC69H50N4O2
Molecular Weight967.19 g/mol
Exact Mass966.39
IUPAC Name4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1ccc(N(c2ccc(C#N)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C69H50N4O2/c1-43(2)47-27-35-53(36-28-47)72(51-31-23-45(41-70)24-32-51)59-39-58-66(68-63(59)55-19-11-13-21-61(55)75-68)65-57(69(58,49-15-7-5-8-16-49)50-17-9-6-10-18-50)40-60(67-64(65)56-20-12-14-22-62(56)74-67)73(52-33-25-46(42-71)26-34-52)54-37-29-48(30-38-54)44(3)4/h5-40,43-44H,1-4H3
InChIKeyIMNCUJCJYMPNRE-UHFFFAOYSA-N
XLogP18.78
TPSA80.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.19
LogP ≤ 518.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile with MolForge

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Related Compounds

4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile
CID 146497334
3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile
CID 146526426
12-N,18-N-bis(2,5-dimethylphenyl)-12-N,18-N-bis(2-methylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis(2,5-dimethylphenyl)-12-N,18-N,15,15-tetraphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15,15-diphenyl-12-N,12-N,18-N,18-N-tetrakis(4-propan-2-ylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15,15-diphenyl-12-N,12-N,18-N,18-N-tetrakis(3,4,5-trimethylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 159115868
12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine
CID 159130914
12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163806295
12-N,18-N-bis(2,5-dimethylphenyl)-12-N,18-N-bis(2-methylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis(2-fluorophenyl)-12-N,18-N,15,15-tetraphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15,15-diphenyl-12-N,12-N,18-N,18-N-tetrakis(4-propan-2-ylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15,15-diphenyl-12-N,12-N,18-N,18-N-tetrakis(3,4,5-trimethylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 159831191
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-diphenyl-15-(4-triphenylsilylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163807289
15-[4-(4-tert-butylphenoxy)phenyl]-15-(4-tert-butylphenyl)-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163558695
12-N,18-N-bis(2,5-dimethylphenyl)-12-N,18-N,15,15-tetraphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 146526608
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-15-(4-trimethylsilylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[4-(4-trimethylsilyl-N-(4-trimethylsilylphenyl)anilino)phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163446461
12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine
CID 162712140
12-N,18-N-bis(2-fluorophenyl)-12-N,18-N,15,15-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis(3-fluorophenyl)-12-N,18-N,15,15-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis(3-isocyanophenyl)-12-N,18-N,15,15-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis(3-methylphenyl)-12-N,18-N,15,15-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;2-(N-[18-(N-(2-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile;4-(N-[18-(N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile;4-(N-[18-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]-4-propan-2-ylanilino)benzonitrile;18-N-(2-methylphenyl)-12-N,18-N,15,15-tetraphenyl-12-N-(2-trimethylsilylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 158486699

Frequently Asked Questions

What is the IUPAC name of 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile?
The IUPAC name of 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile (CID 146497499) is 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile.
What is the SMILES notation for 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile?
The canonical SMILES for 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile is CC(C)c1ccc(N(c2ccc(C#N)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile?
The InChIKey is IMNCUJCJYMPNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H50N4O2/c1-43(2)47-27-35-53(36-28-47)72(51-31-23-45(41-70)24-32-51)59-39-58-66(68-63(59)55-19-11-13-21-61(55)75-68)65-57(69(58,49-15-7-5-8-16-49)50-17-9-6-10-18-50)40-60(67-64(65)56-20-12-14-22-62(56)74-67)73(52-33-25-46(42-71)26-34-52)54-37-29-48(30-38-54)44(3)4/h5-40,43-44H,1-4H3.
What are the key properties of 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile?
4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile has a molecular weight of 967.19 g/mol, XLogP of 18.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile is sourced from PubChem (CID 146497499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).