13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene

C60H38FN3S2 — CID 145390832

IUPAC13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene
SMILESCc1c(C)c(C)c2c(c1C)c1c3cc(-c4cccc5c4sc4ccccc45)ccc3c3c(sc4ccc5ccccc5c43)c1n2-c1nc2c(ccc3cc(F)ccc32)nc1-c1ccccc1
InChIInChI=1S/C60H38FN3S2/c1-31-32(2)34(4)56-50(33(31)3)52-46-30-38(42-18-12-19-45-43-17-10-11-20-48(43)65-58(42)45)21-25-44(46)53-51-40-16-9-8-13-35(40)23-28-49(51)66-59(53)57(52)64(56)60-54(36-14-6-5-7-15-36)62-47-27-22-37-29-39(61)24-26-41(37)55(47)63-60/h5-30H,1-4H3
InChIKeyXZIYIFKLDZZDQL-UHFFFAOYSA-N
MW884.12 g/mol
LogP17.63
Rot. Bonds3

About 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene

13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene (PubChem CID 145390832) has the molecular formula C60H38FN3S2 and a molecular weight of 884.12 g/mol. Its IUPAC name is 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene
PubChem CID145390832
Molecular FormulaC60H38FN3S2
Molecular Weight884.12 g/mol
Exact Mass883.25
IUPAC Name13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene
SMILESCc1c(C)c(C)c2c(c1C)c1c3cc(-c4cccc5c4sc4ccccc45)ccc3c3c(sc4ccc5ccccc5c43)c1n2-c1nc2c(ccc3cc(F)ccc32)nc1-c1ccccc1
InChIInChI=1S/C60H38FN3S2/c1-31-32(2)34(4)56-50(33(31)3)52-46-30-38(42-18-12-19-45-43-17-10-11-20-48(43)65-58(42)45)21-25-44(46)53-51-40-16-9-8-13-35(40)23-28-49(51)66-59(53)57(52)64(56)60-54(36-14-6-5-7-15-36)62-47-27-22-37-29-39(61)24-26-41(37)55(47)63-60/h5-30H,1-4H3
InChIKeyXZIYIFKLDZZDQL-UHFFFAOYSA-N
XLogP17.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.12
LogP ≤ 517.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

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CID 89712268
N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine
CID 90224307
23-[4-(4-Fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545707
9-[4-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene
CID 118634449
3-[9-[6-(8-Fluorodibenzothiophen-2-yl)-2-pyridinyl]carbazol-2-yl]-9-phenylcarbazole
CID 121276719
3-[9-[4-(8-Fluorodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276722
3-[9-[6-(8-Fluorodibenzothiophen-2-yl)-2-pyridinyl]carbazol-3-yl]-9-phenylcarbazole
CID 121276725
3-[9-[4,6-Bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276732
3-[9-[6-(6-Fluorodibenzothiophen-4-yl)-2-pyridinyl]carbazol-2-yl]-9-phenylcarbazole
CID 121276742
2-[3-(6-Dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-7-fluoroquinoline-4-carbonitrile
CID 121337993
5-Dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340764
11-Dibenzothiophen-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340770

Frequently Asked Questions

What is the IUPAC name of 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene?
The IUPAC name of 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene (CID 145390832) is 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene is Cc1c(C)c(C)c2c(c1C)c1c3cc(-c4cccc5c4sc4ccccc45)ccc3c3c(sc4ccc5ccccc5c43)c1n2-c1nc2c(ccc3cc(F)ccc32)nc1-c1ccccc1.
What is the InChIKey of 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene?
The InChIKey is XZIYIFKLDZZDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38FN3S2/c1-31-32(2)34(4)56-50(33(31)3)52-46-30-38(42-18-12-19-45-43-17-10-11-20-48(43)65-58(42)45)21-25-44(46)53-51-40-16-9-8-13-35(40)23-28-49(51)66-59(53)57(52)64(56)60-54(36-14-6-5-7-15-36)62-47-27-22-37-29-39(61)24-26-41(37)55(47)63-60/h5-30H,1-4H3.
What are the key properties of 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene?
13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene has a molecular weight of 884.12 g/mol, XLogP of 17.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 145390832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).