5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene

C54H30N4S2 — CID 135033998

IUPAC5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene
SMILESc1ccc2c(c1)C1c3ccccc3C2c2nc3c(-c4cc5ccccc5s4)c4nc5c(nc4c(-c4cc6ccccc6s4)c3nc21)C1c2ccccc2C5c2ccccc21
InChIInChI=1S/C54H30N4S2/c1-11-23-37-27(13-1)25-39(59-37)45-51-53(57-49-43-33-19-7-3-15-29(33)41(47(49)55-51)30-16-4-8-20-34(30)43)46(40-26-28-14-2-12-24-38(28)60-40)54-52(45)56-48-42-31-17-5-9-21-35(31)44(50(48)58-54)36-22-10-6-18-32(36)42/h1-26,41-44H
InChIKeyZWWVPONPBFCVMV-UHFFFAOYSA-N
MW799.00 g/mol
LogP13.31
Rot. Bonds2

About 5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene

5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene (PubChem CID 135033998) has the molecular formula C54H30N4S2 and a molecular weight of 799.00 g/mol. Its IUPAC name is 5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene.

Molecular Properties

Compound Name5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene
PubChem CID135033998
Molecular FormulaC54H30N4S2
Molecular Weight799.00 g/mol
Exact Mass798.19
IUPAC Name5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene
SMILESc1ccc2c(c1)C1c3ccccc3C2c2nc3c(-c4cc5ccccc5s4)c4nc5c(nc4c(-c4cc6ccccc6s4)c3nc21)C1c2ccccc2C5c2ccccc21
InChIInChI=1S/C54H30N4S2/c1-11-23-37-27(13-1)25-39(59-37)45-51-53(57-49-43-33-19-7-3-15-29(33)41(47(49)55-51)30-16-4-8-20-34(30)43)46(40-26-28-14-2-12-24-38(28)60-40)54-52(45)56-48-42-31-17-5-9-21-35(31)44(50(48)58-54)36-22-10-6-18-32(36)42/h1-26,41-44H
InChIKeyZWWVPONPBFCVMV-UHFFFAOYSA-N
XLogP13.31
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.00
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene with MolForge

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Related Compounds

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2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
CID 86041165
5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine
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2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
CID 167537097
2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene
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2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146183527
2-(1-benzothiophen-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
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2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium
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Frequently Asked Questions

What is the IUPAC name of 5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene?
The IUPAC name of 5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene (CID 135033998) is 5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene.
What is the SMILES notation for 5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene?
The canonical SMILES for 5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene is c1ccc2c(c1)C1c3ccccc3C2c2nc3c(-c4cc5ccccc5s4)c4nc5c(nc4c(-c4cc6ccccc6s4)c3nc21)C1c2ccccc2C5c2ccccc21.
What is the InChIKey of 5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene?
The InChIKey is ZWWVPONPBFCVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4S2/c1-11-23-37-27(13-1)25-39(59-37)45-51-53(57-49-43-33-19-7-3-15-29(33)41(47(49)55-51)30-16-4-8-20-34(30)43)46(40-26-28-14-2-12-24-38(28)60-40)54-52(45)56-48-42-31-17-5-9-21-35(31)44(50(48)58-54)36-22-10-6-18-32(36)42/h1-26,41-44H.
What are the key properties of 5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene?
5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene has a molecular weight of 799.00 g/mol, XLogP of 13.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene is sourced from PubChem (CID 135033998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).