5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine]

C49H28N2OS — CID 149145050

IUPAC5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine]
SMILESc1ccc2c(c1)Oc1c(ccc3c1-c1ccccc1C31c3ccccc3-n3c4ccccc4c4cccc1c43)N2c1cccc2c1sc1ccccc12
InChIInChI=1S/C49H28N2OS/c1-4-18-34-33(15-1)45-36(49(34)35-19-5-7-22-39(35)51-38-21-6-2-13-29(38)31-16-11-20-37(49)46(31)51)27-28-41-47(45)52-43-25-9-8-23-40(43)50(41)42-24-12-17-32-30-14-3-10-26-44(30)53-48(32)42/h1-28H
InChIKeyRKANIJVDISKUCM-UHFFFAOYSA-N
MW692.84 g/mol
LogP13.40
Rot. Bonds1

About 5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine]

5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine] (PubChem CID 149145050) has the molecular formula C49H28N2OS and a molecular weight of 692.84 g/mol. Its IUPAC name is 5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine].

Molecular Properties

Compound Name5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine]
PubChem CID149145050
Molecular FormulaC49H28N2OS
Molecular Weight692.84 g/mol
Exact Mass692.19
IUPAC Name5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine]
SMILESc1ccc2c(c1)Oc1c(ccc3c1-c1ccccc1C31c3ccccc3-n3c4ccccc4c4cccc1c43)N2c1cccc2c1sc1ccccc12
InChIInChI=1S/C49H28N2OS/c1-4-18-34-33(15-1)45-36(49(34)35-19-5-7-22-39(35)51-38-21-6-2-13-29(38)31-16-11-20-37(49)46(31)51)27-28-41-47(45)52-43-25-9-8-23-40(43)50(41)42-24-12-17-32-30-14-3-10-26-44(30)53-48(32)42/h1-28H
InChIKeyRKANIJVDISKUCM-UHFFFAOYSA-N
XLogP13.40
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine]?
The IUPAC name of 5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine] (CID 149145050) is 5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine].
What is the SMILES notation for 5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine]?
The canonical SMILES for 5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine] is c1ccc2c(c1)Oc1c(ccc3c1-c1ccccc1C31c3ccccc3-n3c4ccccc4c4cccc1c43)N2c1cccc2c1sc1ccccc12.
What is the InChIKey of 5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine]?
The InChIKey is RKANIJVDISKUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2OS/c1-4-18-34-33(15-1)45-36(49(34)35-19-5-7-22-39(35)51-38-21-6-2-13-29(38)31-16-11-20-37(49)46(31)51)27-28-41-47(45)52-43-25-9-8-23-40(43)50(41)42-24-12-17-32-30-14-3-10-26-44(30)53-48(32)42/h1-28H.
What are the key properties of 5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine]?
5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine] has a molecular weight of 692.84 g/mol, XLogP of 13.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-indeno[2,1-c]phenoxazine] is sourced from PubChem (CID 149145050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).