10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine

C36H25N7O — CID 129289386

IUPAC10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine
SMILESCc1cccc(-c2nnc3c4nnc(-c5cccc(C)c5)n4c4cc(N5c6ccccc6Oc6ccccc65)ccc4n23)c1
InChIInChI=1S/C36H25N7O/c1-22-9-7-11-24(19-22)33-37-39-35-36-40-38-34(25-12-8-10-23(2)20-25)43(36)30-21-26(17-18-27(30)42(33)35)41-28-13-3-5-15-31(28)44-32-16-6-4-14-29(32)41/h3-21H,1-2H3
InChIKeyKVYDTXDEUYNWPX-UHFFFAOYSA-N
MW571.64 g/mol
LogP8.45
Rot. Bonds3

About 10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine

10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine (PubChem CID 129289386) has the molecular formula C36H25N7O and a molecular weight of 571.64 g/mol. Its IUPAC name is 10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine.

Molecular Properties

Compound Name10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine
PubChem CID129289386
Molecular FormulaC36H25N7O
Molecular Weight571.64 g/mol
Exact Mass571.21
IUPAC Name10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine
SMILESCc1cccc(-c2nnc3c4nnc(-c5cccc(C)c5)n4c4cc(N5c6ccccc6Oc6ccccc65)ccc4n23)c1
InChIInChI=1S/C36H25N7O/c1-22-9-7-11-24(19-22)33-37-39-35-36-40-38-34(25-12-8-10-23(2)20-25)43(36)30-21-26(17-18-27(30)42(33)35)41-28-13-3-5-15-31(28)44-32-16-6-4-14-29(32)41/h3-21H,1-2H3
InChIKeyKVYDTXDEUYNWPX-UHFFFAOYSA-N
XLogP8.45
TPSA72.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine?
The IUPAC name of 10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine (CID 129289386) is 10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine.
What is the SMILES notation for 10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine?
The canonical SMILES for 10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine is Cc1cccc(-c2nnc3c4nnc(-c5cccc(C)c5)n4c4cc(N5c6ccccc6Oc6ccccc65)ccc4n23)c1.
What is the InChIKey of 10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine?
The InChIKey is KVYDTXDEUYNWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N7O/c1-22-9-7-11-24(19-22)33-37-39-35-36-40-38-34(25-12-8-10-23(2)20-25)43(36)30-21-26(17-18-27(30)42(33)35)41-28-13-3-5-15-31(28)44-32-16-6-4-14-29(32)41/h3-21H,1-2H3.
What are the key properties of 10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine?
10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine has a molecular weight of 571.64 g/mol, XLogP of 8.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,10-bis(3-methylphenyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl]phenoxazine is sourced from PubChem (CID 129289386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).