10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine

C47H28N2OS — CID 154600937

IUPAC10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cc(-c3cccc4ccccc34)c3ccc4sc5ccc6ccccc6c5c4c3n2)cc1
InChIInChI=1S/C47H28N2OS/c1-3-13-33-29(10-1)12-9-15-35(33)37-28-38(48-47-36(37)25-27-44-46(47)45-34-14-4-2-11-30(34)22-26-43(45)51-44)31-20-23-32(24-21-31)49-39-16-5-7-18-41(39)50-42-19-8-6-17-40(42)49/h1-28H
InChIKeyYFFJLZNNGSPCAD-UHFFFAOYSA-N
MW668.82 g/mol
LogP13.82
Rot. Bonds3

About 10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine

10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine (PubChem CID 154600937) has the molecular formula C47H28N2OS and a molecular weight of 668.82 g/mol. Its IUPAC name is 10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine
PubChem CID154600937
Molecular FormulaC47H28N2OS
Molecular Weight668.82 g/mol
Exact Mass668.19
IUPAC Name10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cc(-c3cccc4ccccc34)c3ccc4sc5ccc6ccccc6c5c4c3n2)cc1
InChIInChI=1S/C47H28N2OS/c1-3-13-33-29(10-1)12-9-15-35(33)37-28-38(48-47-36(37)25-27-44-46(47)45-34-14-4-2-11-30(34)22-26-43(45)51-44)31-20-23-32(24-21-31)49-39-16-5-7-18-41(39)50-42-19-8-6-17-40(42)49/h1-28H
InChIKeyYFFJLZNNGSPCAD-UHFFFAOYSA-N
XLogP13.82
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine?
The IUPAC name of 10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine (CID 154600937) is 10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine.
What is the SMILES notation for 10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine?
The canonical SMILES for 10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cc(-c3cccc4ccccc34)c3ccc4sc5ccc6ccccc6c5c4c3n2)cc1.
What is the InChIKey of 10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine?
The InChIKey is YFFJLZNNGSPCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2OS/c1-3-13-33-29(10-1)12-9-15-35(33)37-28-38(48-47-36(37)25-27-44-46(47)45-34-14-4-2-11-30(34)22-26-43(45)51-44)31-20-23-32(24-21-31)49-39-16-5-7-18-41(39)50-42-19-8-6-17-40(42)49/h1-28H.
What are the key properties of 10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine?
10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine has a molecular weight of 668.82 g/mol, XLogP of 13.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine is sourced from PubChem (CID 154600937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).