2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene

C116H95N5OS3 — CID 161067605

IUPAC2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
SMILESCCC(C)c1ccc(-c2ccc(-c3ccc(N4c5ccccc5-c5ccccc5-c5ccccc54)cc3)s2)cc1.CCC(C)c1ccc(-c2ccc(N3c4ccccc4-c4ccccc4-c4ccccc43)s2)s1.CCC(CC(C)c1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1)c1ccc(N2c3ccccc3-c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C48H39N3O.C38H31NS.C30H25NS2/c1-3-33(31-32(2)34-23-25-37(26-24-34)47-49-50-48(52-47)44-20-12-14-36-13-4-5-15-39(36)44)35-27-29-38(30-28-35)51-45-21-10-8-18-42(45)40-16-6-7-17-41(40)43-19-9-11-22-46(43)51;1-3-26(2)27-16-18-28(19-17-27)37-24-25-38(40-37)29-20-22-30(23-21-29)39-35-14-8-6-12-33(35)31-10-4-5-11-32(31)34-13-7-9-15-36(34)39;1-3-20(2)27-16-17-28(32-27)29-18-19-30(33-29)31-25-14-8-6-12-23(25)21-10-4-5-11-22(21)24-13-7-9-15-26(24)31/h4-30,32-33H,3,31H2,1-2H3;4-26H,3H2,1-2H3;4-20H,3H2,1-2H3
InChIKeyUEFQFHWONXDXCJ-UHFFFAOYSA-N
MW1671.27 g/mol
LogP35.18
Rot. Bonds17

About 2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene

2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene (PubChem CID 161067605) has the molecular formula C116H95N5OS3 and a molecular weight of 1671.27 g/mol. Its IUPAC name is 2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene.

Molecular Properties

Compound Name2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
PubChem CID161067605
Molecular FormulaC116H95N5OS3
Molecular Weight1671.27 g/mol
Exact Mass1669.67
IUPAC Name2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
SMILESCCC(C)c1ccc(-c2ccc(-c3ccc(N4c5ccccc5-c5ccccc5-c5ccccc54)cc3)s2)cc1.CCC(C)c1ccc(-c2ccc(N3c4ccccc4-c4ccccc4-c4ccccc43)s2)s1.CCC(CC(C)c1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1)c1ccc(N2c3ccccc3-c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C48H39N3O.C38H31NS.C30H25NS2/c1-3-33(31-32(2)34-23-25-37(26-24-34)47-49-50-48(52-47)44-20-12-14-36-13-4-5-15-39(36)44)35-27-29-38(30-28-35)51-45-21-10-8-18-42(45)40-16-6-7-17-41(40)43-19-9-11-22-46(43)51;1-3-26(2)27-16-18-28(19-17-27)37-24-25-38(40-37)29-20-22-30(23-21-29)39-35-14-8-6-12-33(35)31-10-4-5-11-32(31)34-13-7-9-15-36(34)39;1-3-20(2)27-16-17-28(32-27)29-18-19-30(33-29)31-25-14-8-6-12-23(25)21-10-4-5-11-22(21)24-13-7-9-15-26(24)31/h4-30,32-33H,3,31H2,1-2H3;4-26H,3H2,1-2H3;4-20H,3H2,1-2H3
InChIKeyUEFQFHWONXDXCJ-UHFFFAOYSA-N
XLogP35.18
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001671.27
LogP ≤ 535.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?
The IUPAC name of 2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene (CID 161067605) is 2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene.
What is the SMILES notation for 2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?
The canonical SMILES for 2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene is CCC(C)c1ccc(-c2ccc(-c3ccc(N4c5ccccc5-c5ccccc5-c5ccccc54)cc3)s2)cc1.CCC(C)c1ccc(-c2ccc(N3c4ccccc4-c4ccccc4-c4ccccc43)s2)s1.CCC(CC(C)c1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1)c1ccc(N2c3ccccc3-c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?
The InChIKey is UEFQFHWONXDXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39N3O.C38H31NS.C30H25NS2/c1-3-33(31-32(2)34-23-25-37(26-24-34)47-49-50-48(52-47)44-20-12-14-36-13-4-5-15-39(36)44)35-27-29-38(30-28-35)51-45-21-10-8-18-42(45)40-16-6-7-17-41(40)43-19-9-11-22-46(43)51;1-3-26(2)27-16-18-28(19-17-27)37-24-25-38(40-37)29-20-22-30(23-21-29)39-35-14-8-6-12-33(35)31-10-4-5-11-32(31)34-13-7-9-15-36(34)39;1-3-20(2)27-16-17-28(32-27)29-18-19-30(33-29)31-25-14-8-6-12-23(25)21-10-4-5-11-22(21)24-13-7-9-15-26(24)31/h4-30,32-33H,3,31H2,1-2H3;4-26H,3H2,1-2H3;4-20H,3H2,1-2H3.
What are the key properties of 2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?
2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene has a molecular weight of 1671.27 g/mol, XLogP of 35.18, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]hexan-2-yl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole;14-[4-[5-(4-butan-2-ylphenyl)thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;14-[5-(5-butan-2-ylthiophen-2-yl)thiophen-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene is sourced from PubChem (CID 161067605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).