14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene

C48H39NS — CID 130450823

IUPAC14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene
SMILESCC1(C)C2=C(CCC=C2)c2cc3c(cc21)N(c1ccc(-c2ccc(-c4ccc5sc6ccccc6c5c4)cc2)cc1)c1ccccc1C3(C)C
InChIInChI=1S/C48H39NS/c1-47(2)39-13-7-5-11-35(39)37-28-42-44(29-41(37)47)49(43-15-9-8-14-40(43)48(42,3)4)34-24-21-31(22-25-34)30-17-19-32(20-18-30)33-23-26-46-38(27-33)36-12-6-10-16-45(36)50-46/h6-10,12-29H,5,11H2,1-4H3
InChIKeyQQKJBTSPAPWSDU-UHFFFAOYSA-N
MW661.91 g/mol
LogP13.89
Rot. Bonds3

About 14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene

14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene (PubChem CID 130450823) has the molecular formula C48H39NS and a molecular weight of 661.91 g/mol. Its IUPAC name is 14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene.

Molecular Properties

Compound Name14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene
PubChem CID130450823
Molecular FormulaC48H39NS
Molecular Weight661.91 g/mol
Exact Mass661.28
IUPAC Name14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene
SMILESCC1(C)C2=C(CCC=C2)c2cc3c(cc21)N(c1ccc(-c2ccc(-c4ccc5sc6ccccc6c5c4)cc2)cc1)c1ccccc1C3(C)C
InChIInChI=1S/C48H39NS/c1-47(2)39-13-7-5-11-35(39)37-28-42-44(29-41(37)47)49(43-15-9-8-14-40(43)48(42,3)4)34-24-21-31(22-25-34)30-17-19-32(20-18-30)33-23-26-46-38(27-33)36-12-6-10-16-45(36)50-46/h6-10,12-29H,5,11H2,1-4H3
InChIKeyQQKJBTSPAPWSDU-UHFFFAOYSA-N
XLogP13.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.91
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene with MolForge

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Related Compounds

2-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9,9-dimethyl-10-phenylacridine
CID 70936057
18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118346997
10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-2,7-diphenylacridine
CID 71003882
N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-2'-amine
CID 134309283
6-tert-butyl-2-[4-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)phenyl]-10,10-dimethylanthracen-9-one
CID 146175892
14-[5-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459758
32-(4-dibenzothiophen-2-ylphenyl)-28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene
CID 122527974
dibenzothiophen-2-yl-[4-(9,9-dimethylacridin-10-yl)phenyl]methanone
CID 147737150
9,9-dimethyl-10-naphthalen-1-yl-2-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylacridine
CID 90087290
N-(9',9'-dimethylspiro[7,8-dihydrofluorene-9,10'-anthracene]-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 142480985
2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199241
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

Frequently Asked Questions

What is the IUPAC name of 14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene?
The IUPAC name of 14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene (CID 130450823) is 14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene.
What is the SMILES notation for 14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene?
The canonical SMILES for 14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene is CC1(C)C2=C(CCC=C2)c2cc3c(cc21)N(c1ccc(-c2ccc(-c4ccc5sc6ccccc6c5c4)cc2)cc1)c1ccccc1C3(C)C.
What is the InChIKey of 14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene?
The InChIKey is QQKJBTSPAPWSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39NS/c1-47(2)39-13-7-5-11-35(39)37-28-42-44(29-41(37)47)49(43-15-9-8-14-40(43)48(42,3)4)34-24-21-31(22-25-34)30-17-19-32(20-18-30)33-23-26-46-38(27-33)36-12-6-10-16-45(36)50-46/h6-10,12-29H,5,11H2,1-4H3.
What are the key properties of 14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene?
14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene has a molecular weight of 661.91 g/mol, XLogP of 13.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,15,17,19-octaene is sourced from PubChem (CID 130450823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).