4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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

C53H34N4S2 — CID 146523151

IUPAC4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc(C#N)cc3)c3c(sc4ccccc43)c2-c2c1cc(N(c1ccccc1)c1ccc(C#N)cc1)c1sc3ccccc3c21
InChIInChI=1S/C53H34N4S2/c1-53(2)41-30-44(57(36-15-7-4-8-16-36)38-27-23-34(32-55)24-28-38)51-48(40-18-10-12-20-46(40)58-51)49(41)50-42(53)29-43(47-39-17-9-11-19-45(39)59-52(47)50)56(35-13-5-3-6-14-35)37-25-21-33(31-54)22-26-37/h3-30H,1-2H3
InChIKeyWOFRAJQMIGZEDN-UHFFFAOYSA-N
MW791.02 g/mol
LogP15.41
Rot. Bonds6

About 4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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

4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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 (PubChem CID 146523151) has the molecular formula C53H34N4S2 and a molecular weight of 791.02 g/mol. Its IUPAC name is 4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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.

Molecular Properties

Compound Name4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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
PubChem CID146523151
Molecular FormulaC53H34N4S2
Molecular Weight791.02 g/mol
Exact Mass790.22
IUPAC Name4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc(C#N)cc3)c3c(sc4ccccc43)c2-c2c1cc(N(c1ccccc1)c1ccc(C#N)cc1)c1sc3ccccc3c21
InChIInChI=1S/C53H34N4S2/c1-53(2)41-30-44(57(36-15-7-4-8-16-36)38-27-23-34(32-55)24-28-38)51-48(40-18-10-12-20-46(40)58-51)49(41)50-42(53)29-43(47-39-17-9-11-19-45(39)59-52(47)50)56(35-13-5-3-6-14-35)37-25-21-33(31-54)22-26-37/h3-30H,1-2H3
InChIKeyWOFRAJQMIGZEDN-UHFFFAOYSA-N
XLogP15.41
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.02
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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?
The IUPAC name of 4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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 (CID 146523151) is 4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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.
What is the SMILES notation for 4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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?
The canonical SMILES for 4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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 is CC1(C)c2cc(N(c3ccccc3)c3ccc(C#N)cc3)c3c(sc4ccccc43)c2-c2c1cc(N(c1ccccc1)c1ccc(C#N)cc1)c1sc3ccccc3c21.
What is the InChIKey of 4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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?
The InChIKey is WOFRAJQMIGZEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4S2/c1-53(2)41-30-44(57(36-15-7-4-8-16-36)38-27-23-34(32-55)24-28-38)51-48(40-18-10-12-20-46(40)58-51)49(41)50-42(53)29-43(47-39-17-9-11-19-45(39)59-52(47)50)56(35-13-5-3-6-14-35)37-25-21-33(31-54)22-26-37/h3-30H,1-2H3.
What are the key properties of 4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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?
4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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 has a molecular weight of 791.02 g/mol, XLogP of 15.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[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 is sourced from PubChem (CID 146523151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).