18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene

C49H29N3S — CID 129141866

IUPAC18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4cc5c6c7sc8ccc9ccccc9c8c7ccc6n(-c6ccccc6)c5cc43)nc3ccccc23)cc1
InChIInChI=1S/C49H29N3S/c1-3-13-30(14-4-1)37-28-46(50-40-21-11-9-19-34(37)40)52-41-22-12-10-20-35(41)38-27-39-44(29-43(38)52)51(32-16-5-2-6-17-32)42-25-24-36-47-33-18-8-7-15-31(33)23-26-45(47)53-49(36)48(39)42/h1-29H
InChIKeyUZLUILYAFHRJHL-UHFFFAOYSA-N
MW691.86 g/mol
LogP13.62
Rot. Bonds3

About 18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene

18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene (PubChem CID 129141866) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene.

Molecular Properties

Compound Name18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene
PubChem CID129141866
Molecular FormulaC49H29N3S
Molecular Weight691.86 g/mol
Exact Mass691.21
IUPAC Name18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4cc5c6c7sc8ccc9ccccc9c8c7ccc6n(-c6ccccc6)c5cc43)nc3ccccc23)cc1
InChIInChI=1S/C49H29N3S/c1-3-13-30(14-4-1)37-28-46(50-40-21-11-9-19-34(37)40)52-41-22-12-10-20-35(41)38-27-39-44(29-43(38)52)51(32-16-5-2-6-17-32)42-25-24-36-47-33-18-8-7-15-31(33)23-26-45(47)53-49(36)48(39)42/h1-29H
InChIKeyUZLUILYAFHRJHL-UHFFFAOYSA-N
XLogP13.62
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene with MolForge

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Related Compounds

18-phenyl-22-(4-phenylquinazolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene
CID 129141868
19-phenyl-15-[3-(4-phenylquinolin-2-yl)phenyl]-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 129141877
15-phenyl-19-[4-(4-phenylquinazolin-2-yl)phenyl]-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene;18-phenyl-22-(4-phenylquinazolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-18-(4-phenylquinazolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene
CID 159257499
9-[4-(3,5-diphenylphenyl)phenyl]-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122466081
16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 147064264
12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 134222275
18-phenyl-14-(4-phenylnaphthalen-2-yl)-21-oxa-14,18-diazaoctacyclo[15.14.0.03,15.04,13.05,10.019,31.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,19(31),20(28),22,24,26,29-tetradecaene;14-phenyl-18-(4-phenylquinolin-2-yl)-21-oxa-14,18-diazaoctacyclo[15.14.0.03,15.04,13.05,10.019,31.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,19(31),20(28),22,24,26,29-tetradecaene;27-phenyl-31-(4-phenylquinolin-2-yl)-3-oxa-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene
CID 159414117
20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[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(23),19,21,26-dodecaene
CID 130398241
16-(4-naphthalen-1-ylphenyl)-12-(9-phenylcarbazol-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 164761193
18-phenyl-14-(4-phenylquinazolin-2-yl)-21-oxa-14,18-diazaoctacyclo[15.14.0.03,15.04,13.05,10.019,31.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,19(31),20(28),22,24,26,29-tetradecaene;11-phenyl-15-(4-phenylquinolin-2-yl)-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 159178895
16-(3-naphthalen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 174232921
7-[4-(6,9-diphenylcarbazol-3-yl)quinazolin-2-yl]benzo[c]carbazole;7-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]benzo[c]carbazole;7-[4-(9-phenylcarbazol-3-yl)quinolin-2-yl]benzo[c]carbazole
CID 158696637

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene?
The IUPAC name of 18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene (CID 129141866) is 18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene.
What is the SMILES notation for 18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene?
The canonical SMILES for 18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene is c1ccc(-c2cc(-n3c4ccccc4c4cc5c6c7sc8ccc9ccccc9c8c7ccc6n(-c6ccccc6)c5cc43)nc3ccccc23)cc1.
What is the InChIKey of 18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene?
The InChIKey is UZLUILYAFHRJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-3-13-30(14-4-1)37-28-46(50-40-21-11-9-19-34(37)40)52-41-22-12-10-20-35(41)38-27-39-44(29-43(38)52)51(32-16-5-2-6-17-32)42-25-24-36-47-33-18-8-7-15-31(33)23-26-45(47)53-49(36)48(39)42/h1-29H.
What are the key properties of 18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene?
18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene has a molecular weight of 691.86 g/mol, XLogP of 13.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene is sourced from PubChem (CID 129141866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).