9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole

C66H47FN2OS — CID 163822442

IUPAC9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole
SMILESCC1(C)c2cc(F)ccc2-c2cc3c4cc(-c5ccc6c(c5)Sc5ccccc5C5(C)C(c7cccc(-c8ccncc8)c7)C65)ccc4n(-c4cccc(Oc5ccc(-c6ccccc6)cc5)c4)c3cc21
InChIInChI=1S/C66H47FN2OS/c1-65(2)57-36-47(67)23-27-51(57)53-38-55-54-34-44(22-28-59(54)69(60(55)39-58(53)65)48-15-10-16-50(37-48)70-49-24-19-41(20-25-49)40-11-5-4-6-12-40)45-21-26-52-62(35-45)71-61-18-8-7-17-56(61)66(3)63(64(52)66)46-14-9-13-43(33-46)42-29-31-68-32-30-42/h4-39,63-64H,1-3H3
InChIKeyNWOLZXAOUMOYMX-UHFFFAOYSA-N
MW935.18 g/mol
LogP17.72
Rot. Bonds7

About 9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole

9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole (PubChem CID 163822442) has the molecular formula C66H47FN2OS and a molecular weight of 935.18 g/mol. Its IUPAC name is 9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole.

Molecular Properties

Compound Name9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole
PubChem CID163822442
Molecular FormulaC66H47FN2OS
Molecular Weight935.18 g/mol
Exact Mass934.34
IUPAC Name9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole
SMILESCC1(C)c2cc(F)ccc2-c2cc3c4cc(-c5ccc6c(c5)Sc5ccccc5C5(C)C(c7cccc(-c8ccncc8)c7)C65)ccc4n(-c4cccc(Oc5ccc(-c6ccccc6)cc5)c4)c3cc21
InChIInChI=1S/C66H47FN2OS/c1-65(2)57-36-47(67)23-27-51(57)53-38-55-54-34-44(22-28-59(54)69(60(55)39-58(53)65)48-15-10-16-50(37-48)70-49-24-19-41(20-25-49)40-11-5-4-6-12-40)45-21-26-52-62(35-45)71-61-18-8-7-17-56(61)66(3)63(64(52)66)46-14-9-13-43(33-46)42-29-31-68-32-30-42/h4-39,63-64H,1-3H3
InChIKeyNWOLZXAOUMOYMX-UHFFFAOYSA-N
XLogP17.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.18
LogP ≤ 517.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole?
The IUPAC name of 9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole (CID 163822442) is 9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole.
What is the SMILES notation for 9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole?
The canonical SMILES for 9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole is CC1(C)c2cc(F)ccc2-c2cc3c4cc(-c5ccc6c(c5)Sc5ccccc5C5(C)C(c7cccc(-c8ccncc8)c7)C65)ccc4n(-c4cccc(Oc5ccc(-c6ccccc6)cc5)c4)c3cc21.
What is the InChIKey of 9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole?
The InChIKey is NWOLZXAOUMOYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47FN2OS/c1-65(2)57-36-47(67)23-27-51(57)53-38-55-54-34-44(22-28-59(54)69(60(55)39-58(53)65)48-15-10-16-50(37-48)70-49-24-19-41(20-25-49)40-11-5-4-6-12-40)45-21-26-52-62(35-45)71-61-18-8-7-17-56(61)66(3)63(64(52)66)46-14-9-13-43(33-46)42-29-31-68-32-30-42/h4-39,63-64H,1-3H3.
What are the key properties of 9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole?
9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole has a molecular weight of 935.18 g/mol, XLogP of 17.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole is sourced from PubChem (CID 163822442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).