13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

C53H37NS — CID 139568110

IUPAC13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C3(C)c5ccccc5-c5cccc(c53)N4c3cccc(-c4cccc5sc6ccccc6c45)c3)cc21
InChIInChI=1S/C53H37NS/c1-52(2)42-20-7-4-15-37(42)39-27-25-32(30-44(39)52)33-26-28-46-45(31-33)53(3)43-21-8-5-16-38(43)40-19-11-22-47(51(40)53)54(46)35-14-10-13-34(29-35)36-18-12-24-49-50(36)41-17-6-9-23-48(41)55-49/h4-31H,1-3H3
InChIKeyYPUNWCKHFXWMSW-UHFFFAOYSA-N
MW719.95 g/mol
LogP14.81
Rot. Bonds3

About 13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (PubChem CID 139568110) has the molecular formula C53H37NS and a molecular weight of 719.95 g/mol. Its IUPAC name is 13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
PubChem CID139568110
Molecular FormulaC53H37NS
Molecular Weight719.95 g/mol
Exact Mass719.26
IUPAC Name13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C3(C)c5ccccc5-c5cccc(c53)N4c3cccc(-c4cccc5sc6ccccc6c45)c3)cc21
InChIInChI=1S/C53H37NS/c1-52(2)42-20-7-4-15-37(42)39-27-25-32(30-44(39)52)33-26-28-46-45(31-33)53(3)43-21-8-5-16-38(43)40-19-11-22-47(51(40)53)54(46)35-14-10-13-34(29-35)36-18-12-24-49-50(36)41-17-6-9-23-48(41)55-49/h4-31H,1-3H3
InChIKeyYPUNWCKHFXWMSW-UHFFFAOYSA-N
XLogP14.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.95
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-(4-naphthalen-2-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 166803687
10,10'-bis(4-dibenzothiophen-1-ylphenyl)-2-phenyl-9,9'-spirobi[acridine]
CID 118465174
10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-2,7-diphenylacridine
CID 71003882
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757
2-(4-dibenzothiophen-1-ylphenyl)-3-(9,9-dimethylfluoren-2-yl)quinoxaline
CID 164985271
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 170217420
1,4,4-trimethyl-15-[4-(4-phenylnaphthalen-1-yl)phenyl]-15-azaheptacyclo[14.10.1.02,14.03,11.05,10.020,27.021,26]heptacosa-2(14),3(11),5,7,9,12,16,18,20(27),21,23,25-dodecaene
CID 166803731
6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole
CID 118227851
N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-2'-amine
CID 134309283
2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine
CID 70936103
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503

Frequently Asked Questions

What is the IUPAC name of 13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (CID 139568110) is 13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C3(C)c5ccccc5-c5cccc(c53)N4c3cccc(-c4cccc5sc6ccccc6c45)c3)cc21.
What is the InChIKey of 13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is YPUNWCKHFXWMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37NS/c1-52(2)42-20-7-4-15-37(42)39-27-25-32(30-44(39)52)33-26-28-46-45(31-33)53(3)43-21-8-5-16-38(43)40-19-11-22-47(51(40)53)54(46)35-14-10-13-34(29-35)36-18-12-24-49-50(36)41-17-6-9-23-48(41)55-49/h4-31H,1-3H3.
What are the key properties of 13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 719.95 g/mol, XLogP of 14.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 139568110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).