20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene

C60H47N3OS — CID 146213515

IUPAC20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene
SMILESCC(C)(C)c1ccc2c(N3c4ccccc4Sc4cc5c(cc43)oc3c4ccccc4c4ccccc4c53)c3cc(C(C)(C)C)ccc3c(N3c4ccccc4Nc4ccccc43)c2c1
InChIInChI=1S/C60H47N3OS/c1-59(2,3)35-28-30-41-43(31-35)56(62-48-23-13-11-21-46(48)61-47-22-12-14-24-49(47)62)40-29-27-36(60(4,5)6)32-44(40)57(41)63-50-25-15-16-26-53(50)65-54-33-45-52(34-51(54)63)64-58-42-20-10-8-18-38(42)37-17-7-9-19-39(37)55(45)58/h7-34,61H,1-6H3
InChIKeySXKJDSVTCMVCHB-UHFFFAOYSA-N
MW858.12 g/mol
LogP18.25
Rot. Bonds2

About 20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene

20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene (PubChem CID 146213515) has the molecular formula C60H47N3OS and a molecular weight of 858.12 g/mol. Its IUPAC name is 20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene.

Molecular Properties

Compound Name20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene
PubChem CID146213515
Molecular FormulaC60H47N3OS
Molecular Weight858.12 g/mol
Exact Mass857.34
IUPAC Name20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene
SMILESCC(C)(C)c1ccc2c(N3c4ccccc4Sc4cc5c(cc43)oc3c4ccccc4c4ccccc4c53)c3cc(C(C)(C)C)ccc3c(N3c4ccccc4Nc4ccccc43)c2c1
InChIInChI=1S/C60H47N3OS/c1-59(2,3)35-28-30-41-43(31-35)56(62-48-23-13-11-21-46(48)61-47-22-12-14-24-49(47)62)40-29-27-36(60(4,5)6)32-44(40)57(41)63-50-25-15-16-26-53(50)65-54-33-45-52(34-51(54)63)64-58-42-20-10-8-18-38(42)37-17-7-9-19-39(37)55(45)58/h7-34,61H,1-6H3
InChIKeySXKJDSVTCMVCHB-UHFFFAOYSA-N
XLogP18.25
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.12
LogP ≤ 518.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene?
The IUPAC name of 20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene (CID 146213515) is 20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene.
What is the SMILES notation for 20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene?
The canonical SMILES for 20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene is CC(C)(C)c1ccc2c(N3c4ccccc4Sc4cc5c(cc43)oc3c4ccccc4c4ccccc4c53)c3cc(C(C)(C)C)ccc3c(N3c4ccccc4Nc4ccccc43)c2c1.
What is the InChIKey of 20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene?
The InChIKey is SXKJDSVTCMVCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47N3OS/c1-59(2,3)35-28-30-41-43(31-35)56(62-48-23-13-11-21-46(48)61-47-22-12-14-24-49(47)62)40-29-27-36(60(4,5)6)32-44(40)57(41)63-50-25-15-16-26-53(50)65-54-33-45-52(34-51(54)63)64-58-42-20-10-8-18-38(42)37-17-7-9-19-39(37)55(45)58/h7-34,61H,1-6H3.
What are the key properties of 20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene?
20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene has a molecular weight of 858.12 g/mol, XLogP of 18.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene is sourced from PubChem (CID 146213515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).