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

C39H26N2O2 — CID 146186208

IUPAC3-[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
SMILESCC1(C)c2ccccc2-c2c1ccc1c3ccncc3n(-c3ccccc3-c3ccc4c(=O)c5ccccc5oc4c3)c21
InChIInChI=1S/C39H26N2O2/c1-39(2)30-12-6-3-10-27(30)36-31(39)18-17-26-25-19-20-40-22-33(25)41(37(26)36)32-13-7-4-9-24(32)23-15-16-29-35(21-23)43-34-14-8-5-11-28(34)38(29)42/h3-22H,1-2H3
InChIKeyNPAHXDLCMBZTMO-UHFFFAOYSA-N
MW554.65 g/mol
LogP9.41
Rot. Bonds2

About 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

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 (PubChem CID 146186208) has the molecular formula C39H26N2O2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID146186208
Molecular FormulaC39H26N2O2
Molecular Weight554.65 g/mol
Exact Mass554.20
IUPAC Name3-[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
SMILESCC1(C)c2ccccc2-c2c1ccc1c3ccncc3n(-c3ccccc3-c3ccc4c(=O)c5ccccc5oc4c3)c21
InChIInChI=1S/C39H26N2O2/c1-39(2)30-12-6-3-10-27(30)36-31(39)18-17-26-25-19-20-40-22-33(25)41(37(26)36)32-13-7-4-9-24(32)23-15-16-29-35(21-23)43-34-14-8-5-11-28(34)38(29)42/h3-22H,1-2H3
InChIKeyNPAHXDLCMBZTMO-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-(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 with MolForge

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Related Compounds

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
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-[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
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
12-dibenzofuran-3-yl-7,7-dimethylindeno[1,2-a]carbazole
CID 118502345
3-[4-[3,6-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one
CID 142288428
3-[10-(9,9,14,14-tetramethyl-6-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)anthracen-9-yl]dibenzofuran
CID 122426220
12'-[2-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169014390
2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
CID 162481682
4,5-di(dibenzofuran-2-yl)-9-(9,9-dimethylfluoren-4-yl)carbazole
CID 154970897
12'-[4-[4-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 147774420
3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one
CID 142288867

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c1ccc1c3ccncc3n(-c3ccccc3-c3ccc4c(=O)c5ccccc5oc4c3)c21.
What is the InChIKey of 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?
The InChIKey is NPAHXDLCMBZTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2O2/c1-39(2)30-12-6-3-10-27(30)36-31(39)18-17-26-25-19-20-40-22-33(25)41(37(26)36)32-13-7-4-9-24(32)23-15-16-29-35(21-23)43-34-14-8-5-11-28(34)38(29)42/h3-22H,1-2H3.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 146186208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).