20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene

C54H35N5S — CID 139310806

IUPAC20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
SMILESC=C/C=C\c1c(C)n(-c2ccccc2)c2ccc(-c3ccc4c(c3)c3c5ccccc5c5c6cccnc6sc5c3n4-c3nc(-c4ccccc4)c4ccccc4n3)cc12
InChIInChI=1S/C54H35N5S/c1-3-4-20-38-33(2)58(37-18-9-6-10-19-37)46-28-26-35(31-43(38)46)36-27-29-47-44(32-36)48-39-21-11-12-22-40(39)49-42-24-15-30-55-53(42)60-52(49)51(48)59(47)54-56-45-25-14-13-23-41(45)50(57-54)34-16-7-5-8-17-34/h3-32H,1H2,2H3/b20-4-
InChIKeyVOZFAFXZEHIELU-YQLNASGTSA-N
MW785.98 g/mol
LogP14.43
Rot. Bonds6

About 20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene

20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene (PubChem CID 139310806) has the molecular formula C54H35N5S and a molecular weight of 785.98 g/mol. Its IUPAC name is 20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene.

Molecular Properties

Compound Name20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
PubChem CID139310806
Molecular FormulaC54H35N5S
Molecular Weight785.98 g/mol
Exact Mass785.26
IUPAC Name20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
SMILESC=C/C=C\c1c(C)n(-c2ccccc2)c2ccc(-c3ccc4c(c3)c3c5ccccc5c5c6cccnc6sc5c3n4-c3nc(-c4ccccc4)c4ccccc4n3)cc12
InChIInChI=1S/C54H35N5S/c1-3-4-20-38-33(2)58(37-18-9-6-10-19-37)46-28-26-35(31-43(38)46)36-27-29-47-44(32-36)48-39-21-11-12-22-40(39)49-42-24-15-30-55-53(42)60-52(49)51(48)59(47)54-56-45-25-14-13-23-41(45)50(57-54)34-16-7-5-8-17-34/h3-32H,1H2,2H3/b20-4-
InChIKeyVOZFAFXZEHIELU-YQLNASGTSA-N
XLogP14.43
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.98
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene?
The IUPAC name of 20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene (CID 139310806) is 20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene.
What is the SMILES notation for 20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene?
The canonical SMILES for 20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene is C=C/C=C\c1c(C)n(-c2ccccc2)c2ccc(-c3ccc4c(c3)c3c5ccccc5c5c6cccnc6sc5c3n4-c3nc(-c4ccccc4)c4ccccc4n3)cc12.
What is the InChIKey of 20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene?
The InChIKey is VOZFAFXZEHIELU-YQLNASGTSA-N. The full InChI is InChI=1S/C54H35N5S/c1-3-4-20-38-33(2)58(37-18-9-6-10-19-37)46-28-26-35(31-43(38)46)36-27-29-47-44(32-36)48-39-21-11-12-22-40(39)49-42-24-15-30-55-53(42)60-52(49)51(48)59(47)54-56-45-25-14-13-23-41(45)50(57-54)34-16-7-5-8-17-34/h3-32H,1H2,2H3/b20-4-.
What are the key properties of 20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene?
20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene has a molecular weight of 785.98 g/mol, XLogP of 14.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 139310806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).