4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile

C43H27N5O2S — CID 175631840

IUPAC4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(N3c4cccc5c4N4c6c(cccc6N(c6ccccc6)c6cccc3c64)N5c3ccccc3)cc2)cc1
InChIInChI=1S/C43H27N5O2S/c44-28-29-20-24-33(25-21-29)51(49,50)34-26-22-32(23-27-34)47-39-18-8-16-37-42(39)48-41-35(45(37)30-10-3-1-4-11-30)14-7-15-36(41)46(31-12-5-2-6-13-31)38-17-9-19-40(47)43(38)48/h1-27H
InChIKeyMIZMESLTIBWNSU-UHFFFAOYSA-N
MW677.79 g/mol
LogP11.21
Rot. Bonds5

About 4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile

4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile (PubChem CID 175631840) has the molecular formula C43H27N5O2S and a molecular weight of 677.79 g/mol. Its IUPAC name is 4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile
PubChem CID175631840
Molecular FormulaC43H27N5O2S
Molecular Weight677.79 g/mol
Exact Mass677.19
IUPAC Name4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(N3c4cccc5c4N4c6c(cccc6N(c6ccccc6)c6cccc3c64)N5c3ccccc3)cc2)cc1
InChIInChI=1S/C43H27N5O2S/c44-28-29-20-24-33(25-21-29)51(49,50)34-26-22-32(23-27-34)47-39-18-8-16-37-42(39)48-41-35(45(37)30-10-3-1-4-11-30)14-7-15-36(41)46(31-12-5-2-6-13-31)38-17-9-19-40(47)43(38)48/h1-27H
InChIKeyMIZMESLTIBWNSU-UHFFFAOYSA-N
XLogP11.21
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.79
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(12,18-diphenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
CID 171844858
4-[4-(20-phenyl-2,10,12,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]sulfonylbenzonitrile
CID 175631557
4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile
CID 171845140
4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile
CID 175631286
4-(9,9-diphenylacridin-10-yl)benzonitrile
CID 59470082
4-(4-fluorophenyl)sulfonylbenzonitrile
CID 21200851
10-[4-[3-(4-phenoxazin-10-ylphenyl)sulfonylphenyl]sulfonylphenyl]phenoxazine
CID 122659967
4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
CID 175631748
4-[4-(12-phenyl-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
CID 171844922
4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile
CID 171845016
4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile
CID 171845043
4-(4-phenoxazin-10-ylbenzoyl)benzonitrile
CID 140898234

Frequently Asked Questions

What is the IUPAC name of 4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile (CID 175631840) is 4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(N3c4cccc5c4N4c6c(cccc6N(c6ccccc6)c6cccc3c64)N5c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile?
The InChIKey is MIZMESLTIBWNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5O2S/c44-28-29-20-24-33(25-21-29)51(49,50)34-26-22-32(23-27-34)47-39-18-8-16-37-42(39)48-41-35(45(37)30-10-3-1-4-11-30)14-7-15-36(41)46(31-12-5-2-6-13-31)38-17-9-19-40(47)43(38)48/h1-27H.
What are the key properties of 4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile?
4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile has a molecular weight of 677.79 g/mol, XLogP of 11.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 175631840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).