3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one

C39H26N2O2 — CID 146186210

IUPAC3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one
SMILESCC1(C)c2ccccc2-c2ccc3c4ccncc4n(-c4ccccc4-c4ccc5c(=O)c6ccccc6oc5c4)c3c21
InChIInChI=1S/C39H26N2O2/c1-39(2)31-12-6-3-10-25(31)27-17-18-28-26-19-20-40-22-33(26)41(37(28)36(27)39)32-13-7-4-9-24(32)23-15-16-30-35(21-23)43-34-14-8-5-11-29(34)38(30)42/h3-22H,1-2H3
InChIKeyJRZUZPGGNJSMIR-UHFFFAOYSA-N
MW554.65 g/mol
LogP9.41
Rot. Bonds2

About 3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one

3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one (PubChem CID 146186210) has the molecular formula C39H26N2O2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one.

Molecular Properties

Compound Name3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one
PubChem CID146186210
Molecular FormulaC39H26N2O2
Molecular Weight554.65 g/mol
Exact Mass554.20
IUPAC Name3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one
SMILESCC1(C)c2ccccc2-c2ccc3c4ccncc4n(-c4ccccc4-c4ccc5c(=O)c6ccccc6oc5c4)c3c21
InChIInChI=1S/C39H26N2O2/c1-39(2)31-12-6-3-10-25(31)27-17-18-28-26-19-20-40-22-33(26)41(37(28)36(27)39)32-13-7-4-9-24(32)23-15-16-30-35(21-23)43-34-14-8-5-11-29(34)38(30)42/h3-22H,1-2H3
InChIKeyJRZUZPGGNJSMIR-UHFFFAOYSA-N
XLogP9.41
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one with MolForge

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Related Compounds

3-[2-(9,9-dimethyl-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]xanthen-9-one
CID 146186208
2-[4-(14,14-dimethyl-7,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]xanthen-9-one
CID 146186205
2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one
CID 146186079
2-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333494
12-[4-dibenzofuran-2-yl-6-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 163847238
8-dibenzofuran-4-yl-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 118020112
12,12-dimethyl-8-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]-11-phenylindeno[2,1-a]carbazole
CID 155007997
11-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 169014731
1-dibenzofuran-3-yl-9-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]carbazole
CID 130355704
11-[4-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazin-2-yl]-26,26-dimethyl-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 169058057
1-[2-[4-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-phenylcarbazole
CID 168807768
11-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 90225215

Frequently Asked Questions

What is the IUPAC name of 3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one?
The IUPAC name of 3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one (CID 146186210) is 3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one.
What is the SMILES notation for 3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one?
The canonical SMILES for 3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one is CC1(C)c2ccccc2-c2ccc3c4ccncc4n(-c4ccccc4-c4ccc5c(=O)c6ccccc6oc5c4)c3c21.
What is the InChIKey of 3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one?
The InChIKey is JRZUZPGGNJSMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2O2/c1-39(2)31-12-6-3-10-25(31)27-17-18-28-26-19-20-40-22-33(26)41(37(28)36(27)39)32-13-7-4-9-24(32)23-15-16-30-35(21-23)43-34-14-8-5-11-29(34)38(30)42/h3-22H,1-2H3.
What are the key properties of 3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one?
3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one has a molecular weight of 554.65 g/mol, XLogP of 9.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(20,20-dimethyl-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one is sourced from PubChem (CID 146186210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).