4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile

C43H25N3OS — CID 171844610

IUPAC4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(-n3c4cc5c6ccccc6n(-c6ccccc6)c5cc4c4ccc5c6ccccc6oc5c43)cc2)cc1
InChIInChI=1S/C43H25N3OS/c44-26-27-14-18-30(19-15-27)48-31-20-16-29(17-21-31)46-40-24-36-32-10-4-6-12-38(32)45(28-8-2-1-3-9-28)39(36)25-37(40)34-22-23-35-33-11-5-7-13-41(33)47-43(35)42(34)46/h1-25H
InChIKeyDZGFWCRTELTBRG-UHFFFAOYSA-N
MW631.76 g/mol
LogP11.80
Rot. Bonds4

About 4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile

4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile (PubChem CID 171844610) has the molecular formula C43H25N3OS and a molecular weight of 631.76 g/mol. Its IUPAC name is 4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile
PubChem CID171844610
Molecular FormulaC43H25N3OS
Molecular Weight631.76 g/mol
Exact Mass631.17
IUPAC Name4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(-n3c4cc5c6ccccc6n(-c6ccccc6)c5cc4c4ccc5c6ccccc6oc5c43)cc2)cc1
InChIInChI=1S/C43H25N3OS/c44-26-27-14-18-30(19-15-27)48-31-20-16-29(17-21-31)46-40-24-36-32-10-4-6-12-38(32)45(28-8-2-1-3-9-28)39(36)25-37(40)34-22-23-35-33-11-5-7-13-41(33)47-43(35)42(34)46/h1-25H
InChIKeyDZGFWCRTELTBRG-UHFFFAOYSA-N
XLogP11.80
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile with MolForge

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Related Compounds

4-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]sulfanylbenzonitrile
CID 171844554
3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290927
3-(5,7-diphenylindolo[2,3-b]carbazol-3-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 134223766
4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile
CID 126679075
15-phenyl-11-[4-(6-phenyl-2-pyridinyl)phenyl]-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141926
12-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510073
12-[6,10-bis([1]benzofuro[2,3-a]carbazol-12-yl)triphenylen-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 122548582
12-(4-bromophenyl)-[1]benzofuro[2,3-a]carbazole
CID 129291278
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510159
[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane
CID 134259891
[4-[3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane
CID 166588195
4-[12-(4-cyanophenyl)indolo[2,3-a]carbazol-11-yl]benzonitrile
CID 145345159

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile (CID 171844610) is 4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile is N#Cc1ccc(Sc2ccc(-n3c4cc5c6ccccc6n(-c6ccccc6)c5cc4c4ccc5c6ccccc6oc5c43)cc2)cc1.
What is the InChIKey of 4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile?
The InChIKey is DZGFWCRTELTBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3OS/c44-26-27-14-18-30(19-15-27)48-31-20-16-29(17-21-31)46-40-24-36-32-10-4-6-12-38(32)45(28-8-2-1-3-9-28)39(36)25-37(40)34-22-23-35-33-11-5-7-13-41(33)47-43(35)42(34)46/h1-25H.
What are the key properties of 4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile?
4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile has a molecular weight of 631.76 g/mol, XLogP of 11.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 171844610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).