10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine

C43H26N2OS — CID 154600876

IUPAC10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc3c2ccc2sc4cc5ccccc5cc4c23)cc1
InChIInChI=1S/C43H26N2OS/c1-2-10-27(11-3-1)33-26-35(44-43-32(33)22-23-40-42(43)34-24-29-12-4-5-13-30(29)25-41(34)47-40)28-18-20-31(21-19-28)45-36-14-6-8-16-38(36)46-39-17-9-7-15-37(39)45/h1-26H
InChIKeyKTTULRFEPWPUFY-UHFFFAOYSA-N
MW618.76 g/mol
LogP12.67
Rot. Bonds3

About 10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine

10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine (PubChem CID 154600876) has the molecular formula C43H26N2OS and a molecular weight of 618.76 g/mol. Its IUPAC name is 10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine
PubChem CID154600876
Molecular FormulaC43H26N2OS
Molecular Weight618.76 g/mol
Exact Mass618.18
IUPAC Name10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc3c2ccc2sc4cc5ccccc5cc4c23)cc1
InChIInChI=1S/C43H26N2OS/c1-2-10-27(11-3-1)33-26-35(44-43-32(33)22-23-40-42(43)34-24-29-12-4-5-13-30(29)25-41(34)47-40)28-18-20-31(21-19-28)45-36-14-6-8-16-38(36)46-39-17-9-7-15-37(39)45/h1-26H
InChIKeyKTTULRFEPWPUFY-UHFFFAOYSA-N
XLogP12.67
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine?
The IUPAC name of 10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine (CID 154600876) is 10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine.
What is the SMILES notation for 10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine?
The canonical SMILES for 10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine is c1ccc(-c2cc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc3c2ccc2sc4cc5ccccc5cc4c23)cc1.
What is the InChIKey of 10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine?
The InChIKey is KTTULRFEPWPUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2OS/c1-2-10-27(11-3-1)33-26-35(44-43-32(33)22-23-40-42(43)34-24-29-12-4-5-13-30(29)25-41(34)47-40)28-18-20-31(21-19-28)45-36-14-6-8-16-38(36)46-39-17-9-7-15-37(39)45/h1-26H.
What are the key properties of 10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine?
10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine has a molecular weight of 618.76 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine is sourced from PubChem (CID 154600876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).