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

C39H26N2O2 — CID 146186205

IUPAC2-[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
SMILESCC1(C)c2ccccc2-c2cc3c4ccncc4n(-c4ccc(-c5ccc6oc7ccccc7c(=O)c6c5)cc4)c3cc21
InChIInChI=1S/C39H26N2O2/c1-39(2)32-9-5-3-7-26(32)29-20-30-27-17-18-40-22-35(27)41(34(30)21-33(29)39)25-14-11-23(12-15-25)24-13-16-37-31(19-24)38(42)28-8-4-6-10-36(28)43-37/h3-22H,1-2H3
InChIKeyDZTIVRAADBEGJU-UHFFFAOYSA-N
MW554.65 g/mol
LogP9.41
Rot. Bonds2

About 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

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 (PubChem CID 146186205) has the molecular formula C39H26N2O2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146186205
Molecular FormulaC39H26N2O2
Molecular Weight554.65 g/mol
Exact Mass554.20
IUPAC Name2-[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
SMILESCC1(C)c2ccccc2-c2cc3c4ccncc4n(-c4ccc(-c5ccc6oc7ccccc7c(=O)c6c5)cc4)c3cc21
InChIInChI=1S/C39H26N2O2/c1-39(2)32-9-5-3-7-26(32)29-20-30-27-17-18-40-22-35(27)41(34(30)21-33(29)39)25-14-11-23(12-15-25)24-13-16-37-31(19-24)38(42)28-8-4-6-10-36(28)43-37/h3-22H,1-2H3
InChIKeyDZTIVRAADBEGJU-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 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 with MolForge

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Related Compounds

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
10-[7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223734
8-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-3-yl)-11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 134223761
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
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
10-[4-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223345
2-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223314
2-[8-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 134516211
5-(8-carbazol-9-yldibenzofuran-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 89472024
7,7-dimethyl-5-phenyl-2-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]indeno[2,1-b]carbazole;5,7-diphenyl-2-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]indolo[2,3-b]carbazole
CID 163758955
7,7-dimethyl-5-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]indeno[2,1-b]carbazole
CID 134498087
5-[4-[3,6-bis(9-naphthalen-2-ylcarbazol-3-yl)carbazol-9-yl]-6-(3-dibenzofuran-2-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126632822

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cc3c4ccncc4n(-c4ccc(-c5ccc6oc7ccccc7c(=O)c6c5)cc4)c3cc21.
What is the InChIKey of 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?
The InChIKey is DZTIVRAADBEGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2O2/c1-39(2)32-9-5-3-7-26(32)29-20-30-27-17-18-40-22-35(27)41(34(30)21-33(29)39)25-14-11-23(12-15-25)24-13-16-37-31(19-24)38(42)28-8-4-6-10-36(28)43-37/h3-22H,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 146186205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).