10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]

C49H28N2OS — CID 134351532

IUPAC10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
SMILESc1ccc2c(c1)Oc1cc3c(cc1C21c2ccccc2-n2c4ccccc4c4cccc1c42)c1ccccc1n3-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C49H28N2OS/c1-7-20-41-30(12-1)33-15-11-18-38-48(33)51(41)42-21-8-4-16-36(42)49(38)37-17-5-9-22-44(37)52-45-28-43-34(27-39(45)49)31-13-2-6-19-40(31)50(43)29-24-25-47-35(26-29)32-14-3-10-23-46(32)53-47/h1-28H
InChIKeyXLACRMNLJNQCHT-UHFFFAOYSA-N
MW692.84 g/mol
LogP13.05
Rot. Bonds1

About 10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]

10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] (PubChem CID 134351532) has the molecular formula C49H28N2OS and a molecular weight of 692.84 g/mol. Its IUPAC name is 10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene].

Molecular Properties

Compound Name10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
PubChem CID134351532
Molecular FormulaC49H28N2OS
Molecular Weight692.84 g/mol
Exact Mass692.19
IUPAC Name10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
SMILESc1ccc2c(c1)Oc1cc3c(cc1C21c2ccccc2-n2c4ccccc4c4cccc1c42)c1ccccc1n3-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C49H28N2OS/c1-7-20-41-30(12-1)33-15-11-18-38-48(33)51(41)42-21-8-4-16-36(42)49(38)37-17-5-9-22-44(37)52-45-28-43-34(27-39(45)49)31-13-2-6-19-40(31)50(43)29-24-25-47-35(26-29)32-14-3-10-23-46(32)53-47/h1-28H
InChIKeyXLACRMNLJNQCHT-UHFFFAOYSA-N
XLogP13.05
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?
The IUPAC name of 10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] (CID 134351532) is 10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene].
What is the SMILES notation for 10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?
The canonical SMILES for 10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] is c1ccc2c(c1)Oc1cc3c(cc1C21c2ccccc2-n2c4ccccc4c4cccc1c42)c1ccccc1n3-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?
The InChIKey is XLACRMNLJNQCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2OS/c1-7-20-41-30(12-1)33-15-11-18-38-48(33)51(41)42-21-8-4-16-36(42)49(38)37-17-5-9-22-44(37)52-45-28-43-34(27-39(45)49)31-13-2-6-19-40(31)50(43)29-24-25-47-35(26-29)32-14-3-10-23-46(32)53-47/h1-28H.
What are the key properties of 10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?
10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] has a molecular weight of 692.84 g/mol, XLogP of 13.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] is sourced from PubChem (CID 134351532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).