9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

C58H34N4S2 — CID 89308894

IUPAC9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccncc5c5c6ccc7cc8c(c9ccc(cc54)c6c79)c4cnccc4n8-c4ccc(-c5ccc(-c6ccccc6)s5)cc4)cc3)cs2)cc1
InChIInChI=1S/C58H34N4S2/c1-3-7-36(8-4-1)52-23-24-53(64-52)38-13-19-43(20-14-38)62-49-26-28-60-33-47(49)58-45-22-15-39-29-50-57(44-21-16-40(30-51(58)62)56(45)55(39)44)46-32-59-27-25-48(46)61(50)42-17-11-35(12-18-42)41-31-54(63-34-41)37-9-5-2-6-10-37/h1-34H
InChIKeyKOTSHEHGTPVGRB-UHFFFAOYSA-N
MW851.07 g/mol
LogP16.36
Rot. Bonds6

About 9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (PubChem CID 89308894) has the molecular formula C58H34N4S2 and a molecular weight of 851.07 g/mol. Its IUPAC name is 9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

Molecular Properties

Compound Name9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
PubChem CID89308894
Molecular FormulaC58H34N4S2
Molecular Weight851.07 g/mol
Exact Mass850.22
IUPAC Name9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccncc5c5c6ccc7cc8c(c9ccc(cc54)c6c79)c4cnccc4n8-c4ccc(-c5ccc(-c6ccccc6)s5)cc4)cc3)cs2)cc1
InChIInChI=1S/C58H34N4S2/c1-3-7-36(8-4-1)52-23-24-53(64-52)38-13-19-43(20-14-38)62-49-26-28-60-33-47(49)58-45-22-15-39-29-50-57(44-21-16-40(30-51(58)62)56(45)55(39)44)46-32-59-27-25-48(46)61(50)42-17-11-35(12-18-42)41-31-54(63-34-41)37-9-5-2-6-10-37/h1-34H
InChIKeyKOTSHEHGTPVGRB-UHFFFAOYSA-N
XLogP16.36
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.07
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene with MolForge

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Related Compounds

5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole
CID 44142657
5-(1H-indol-4-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole
CID 44142654
1-Thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
CID 71539239
1-Thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
CID 71539331
5,6-Bis(9-(2-decyltetradecyl)-6-fluoro-9h-carbazol-3-yl)naphtho[2,1-b:3,4-b']dithiophene
CID 134822632
9-(4-Methylphenyl)-23-[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
CID 89308882
N-[4-[9-(5-fluoro-3-pyridinyl)carbazol-3-yl]phenyl]-N-[4-(4-pyridin-2-ylphenyl)phenyl]dibenzothiophen-3-amine
CID 90195060
N-[4-[5-(5-fluoro-3-pyridinyl)-11-phenylindolo[3,2-b]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195092
9,23-Bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
CID 90273810
11-Dibenzothiophen-2-yl-23-(2,6-diphenyl-4-pyridinyl)-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 121340747
5-Dibenzothiophen-3-yl-23-(2,6-diphenyl-4-pyridinyl)-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 121340748
5-(1-Benzothiophen-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-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 121340749

Frequently Asked Questions

What is the IUPAC name of 9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The IUPAC name of 9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (CID 89308894) is 9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.
What is the SMILES notation for 9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The canonical SMILES for 9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is c1ccc(-c2cc(-c3ccc(-n4c5ccncc5c5c6ccc7cc8c(c9ccc(cc54)c6c79)c4cnccc4n8-c4ccc(-c5ccc(-c6ccccc6)s5)cc4)cc3)cs2)cc1.
What is the InChIKey of 9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The InChIKey is KOTSHEHGTPVGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4S2/c1-3-7-36(8-4-1)52-23-24-53(64-52)38-13-19-43(20-14-38)62-49-26-28-60-33-47(49)58-45-22-15-39-29-50-57(44-21-16-40(30-51(58)62)56(45)55(39)44)46-32-59-27-25-48(46)61(50)42-17-11-35(12-18-42)41-31-54(63-34-41)37-9-5-2-6-10-37/h1-34H.
What are the key properties of 9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene has a molecular weight of 851.07 g/mol, XLogP of 16.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is sourced from PubChem (CID 89308894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).