12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine]

C50H32N6O2 — CID 165162528

IUPAC12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine]
SMILESC1=CNC2C(=C1)C1(c3ccccc3Oc3c1ccc1c3Oc3ccccc3N1c1ccccc1-c1ncccn1)c1ccc(-c3ccccc3-c3ccncc3)nc12
InChIInChI=1S/C50H32N6O2/c1-2-12-33(32(11-1)31-24-29-51-30-25-31)39-22-20-37-46(55-39)45-36(15-9-26-52-45)50(37)35-14-4-7-18-43(35)57-47-38(50)21-23-42-48(47)58-44-19-8-6-17-41(44)56(42)40-16-5-3-13-34(40)49-53-27-10-28-54-49/h1-30,45,52H
InChIKeyRZXIPIPHXMQZHQ-UHFFFAOYSA-N
MW748.85 g/mol
LogP11.38
Rot. Bonds4

About 12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine]

12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine] (PubChem CID 165162528) has the molecular formula C50H32N6O2 and a molecular weight of 748.85 g/mol. Its IUPAC name is 12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine].

Molecular Properties

Compound Name12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine]
PubChem CID165162528
Molecular FormulaC50H32N6O2
Molecular Weight748.85 g/mol
Exact Mass748.26
IUPAC Name12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine]
SMILESC1=CNC2C(=C1)C1(c3ccccc3Oc3c1ccc1c3Oc3ccccc3N1c1ccccc1-c1ncccn1)c1ccc(-c3ccccc3-c3ccncc3)nc12
InChIInChI=1S/C50H32N6O2/c1-2-12-33(32(11-1)31-24-29-51-30-25-31)39-22-20-37-46(55-39)45-36(15-9-26-52-45)50(37)35-14-4-7-18-43(35)57-47-38(50)21-23-42-48(47)58-44-19-8-6-17-41(44)56(42)40-16-5-3-13-34(40)49-53-27-10-28-54-49/h1-30,45,52H
InChIKeyRZXIPIPHXMQZHQ-UHFFFAOYSA-N
XLogP11.38
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.85
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine] with MolForge

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Related Compounds

4-chloro-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenoxazine]
CID 165162619
4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]
CID 165162385
10-(2-pyridin-4-ylphenyl)phenoxazine
CID 175717759
N,N-diphenyl-3-(4-quinolin-8-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenoxazine]-5'-yl)aniline
CID 165162652
4-[3-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-5'-(3-phenylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine];12-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-5'-(3-phenylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10-tetraene-8,8'-chromeno[3,2-c]phenoxazine]
CID 167611125
5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]
CID 165162453
4-[2-(1,2-dihydropyridin-4-yl)phenyl]-5'-naphthalen-1-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenoxazine];5'-naphthalen-1-yl-4-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine];bis(5'-phenyl-4-(2-quinolin-8-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine])
CID 167673587
10-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[acridine-9,9'-xanthene]
CID 146654706
8-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)phenyl]phenyl]-1,8a-dihydroquinoline
CID 146495583
5'-(3-carbazol-9-ylphenyl)-4-quinolin-8-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenoxazine];N,N-diphenyl-3-(4-quinolin-8-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenoxazine]-5'-yl)aniline;5'-(9-phenylcarbazol-2-yl)-4-quinolin-8-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenoxazine]
CID 167553798
2-phenyl-4-(2-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388570
2-(9,9-diphenylxanthen-4-yl)-4-[9-(6-methylcyclohexa-1,3-dien-1-yl)-9-phenylxanthen-4-yl]-6-phenyl-1,3,5-triazine
CID 174297442

Frequently Asked Questions

What is the IUPAC name of 12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine]?
The IUPAC name of 12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine] (CID 165162528) is 12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine].
What is the SMILES notation for 12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine]?
The canonical SMILES for 12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine] is C1=CNC2C(=C1)C1(c3ccccc3Oc3c1ccc1c3Oc3ccccc3N1c1ccccc1-c1ncccn1)c1ccc(-c3ccccc3-c3ccncc3)nc12.
What is the InChIKey of 12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine]?
The InChIKey is RZXIPIPHXMQZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N6O2/c1-2-12-33(32(11-1)31-24-29-51-30-25-31)39-22-20-37-46(55-39)45-36(15-9-26-52-45)50(37)35-14-4-7-18-43(35)57-47-38(50)21-23-42-48(47)58-44-19-8-6-17-41(44)56(42)40-16-5-3-13-34(40)49-53-27-10-28-54-49/h1-30,45,52H.
What are the key properties of 12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine]?
12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine] has a molecular weight of 748.85 g/mol, XLogP of 11.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-pyridin-4-ylphenyl)-5'-(2-pyrimidin-2-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),4,6,10,12-pentaene-8,8'-chromeno[3,2-c]phenoxazine] is sourced from PubChem (CID 165162528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).