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

C47H41NOS — CID 146175892

IUPAC6-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
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1ccc(-c3ccc(N4c5ccccc5C(C)(C)c5cc6c(cc54)sc4ccccc46)cc3)cc1C2=O
InChIInChI=1S/C47H41NOS/c1-45(2,3)30-19-22-33-38(25-30)46(4,5)36-23-18-29(24-35(36)44(33)49)28-16-20-31(21-17-28)48-40-14-10-9-13-37(40)47(6,7)39-26-34-32-12-8-11-15-42(32)50-43(34)27-41(39)48/h8-27H,1-7H3
InChIKeyGLOZUTMAJNFJTM-UHFFFAOYSA-N
MW667.92 g/mol
LogP13.00
Rot. Bonds2

About 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

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 (PubChem CID 146175892) has the molecular formula C47H41NOS and a molecular weight of 667.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID146175892
Molecular FormulaC47H41NOS
Molecular Weight667.92 g/mol
Exact Mass667.29
IUPAC Name6-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
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1ccc(-c3ccc(N4c5ccccc5C(C)(C)c5cc6c(cc54)sc4ccccc46)cc3)cc1C2=O
InChIInChI=1S/C47H41NOS/c1-45(2,3)30-19-22-33-38(25-30)46(4,5)36-23-18-29(24-35(36)44(33)49)28-16-20-31(21-17-28)48-40-14-10-9-13-37(40)47(6,7)39-26-34-32-12-8-11-15-42(32)50-43(34)27-41(39)48/h8-27H,1-7H3
InChIKeyGLOZUTMAJNFJTM-UHFFFAOYSA-N
XLogP13.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.92
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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CID 156827507
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CID 177278280
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
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
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CID 155244755
10-[6-(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)-9,10-diphenylanthracen-2-yl]phenoxazine
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26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene
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2-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9,9-dimethyl-10-phenylacridine
CID 70936057
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CID 148941843

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)C(C)(C)c1ccc(-c3ccc(N4c5ccccc5C(C)(C)c5cc6c(cc54)sc4ccccc46)cc3)cc1C2=O.
What is the InChIKey of 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?
The InChIKey is GLOZUTMAJNFJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41NOS/c1-45(2,3)30-19-22-33-38(25-30)46(4,5)36-23-18-29(24-35(36)44(33)49)28-16-20-31(21-17-28)48-40-14-10-9-13-37(40)47(6,7)39-26-34-32-12-8-11-15-42(32)50-43(34)27-41(39)48/h8-27H,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 667.92 g/mol, XLogP of 13.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146175892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).