14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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

C49H29N3S — CID 129141985

IUPAC14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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
SMILESc1ccc(-c2cc(-n3c4cc5c(cc4c4ccc6c7ccccc7sc6c43)c3c4ccccc4ccc3n5-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C49H29N3S/c1-3-13-30(14-4-1)38-28-46(50-41-21-11-9-19-34(38)41)52-43-29-44-40(27-39(43)36-24-25-37-35-20-10-12-22-45(35)53-49(37)48(36)52)47-33-18-8-7-15-31(33)23-26-42(47)51(44)32-16-5-2-6-17-32/h1-29H
InChIKeySGSGWSPVUYAONP-UHFFFAOYSA-N
MW691.86 g/mol
LogP13.62
Rot. Bonds3

About 14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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-thia-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 (PubChem CID 129141985) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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.

Molecular Properties

Compound Name14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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
PubChem CID129141985
Molecular FormulaC49H29N3S
Molecular Weight691.86 g/mol
Exact Mass691.21
IUPAC Name14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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
SMILESc1ccc(-c2cc(-n3c4cc5c(cc4c4ccc6c7ccccc7sc6c43)c3c4ccccc4ccc3n5-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C49H29N3S/c1-3-13-30(14-4-1)38-28-46(50-41-21-11-9-19-34(38)41)52-43-29-44-40(27-39(43)36-24-25-37-35-20-10-12-22-45(35)53-49(37)48(36)52)47-33-18-8-7-15-31(33)23-26-42(47)51(44)32-16-5-2-6-17-32/h1-29H
InChIKeySGSGWSPVUYAONP-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 14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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?
The IUPAC name of 14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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 (CID 129141985) is 14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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.
What is the SMILES notation for 14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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?
The canonical SMILES for 14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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 is c1ccc(-c2cc(-n3c4cc5c(cc4c4ccc6c7ccccc7sc6c43)c3c4ccccc4ccc3n5-c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of 14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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?
The InChIKey is SGSGWSPVUYAONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-3-13-30(14-4-1)38-28-46(50-41-21-11-9-19-34(38)41)52-43-29-44-40(27-39(43)36-24-25-37-35-20-10-12-22-45(35)53-49(37)48(36)52)47-33-18-8-7-15-31(33)23-26-42(47)51(44)32-16-5-2-6-17-32/h1-29H.
What are the key properties of 14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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-thia-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 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 14-phenyl-18-(4-phenylquinolin-2-yl)-21-thia-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 is sourced from PubChem (CID 129141985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).