3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

C69H37N9S2 — CID 134361640

IUPAC3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2nc(-n3c4cccnc4c4c5cc(-c6ccc7nc(-n8c9ccncc9c9c%10ccccc%10c%10c%11ccccc%11sc%10c98)nc(-c8ccccc8)c7c6)ncc5c5c6ccccc6sc5c43)c3ccccc3n2)cc1
InChIInChI=1S/C69H37N9S2/c1-3-16-38(17-4-1)61-47-34-40(29-30-51(47)74-69(75-61)78-53-31-33-70-36-49(53)57-41-20-7-8-21-42(41)58-44-23-10-13-27-55(44)79-65(58)63(57)78)52-35-46-48(37-72-52)59-45-24-11-14-28-56(45)80-66(59)64-60(46)62-54(26-15-32-71-62)77(64)68-43-22-9-12-25-50(43)73-67(76-68)39-18-5-2-6-19-39/h1-37H
InChIKeyYAYDCPRXBTVNFE-UHFFFAOYSA-N
MW1056.25 g/mol
LogP18.00
Rot. Bonds5

About 3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (PubChem CID 134361640) has the molecular formula C69H37N9S2 and a molecular weight of 1056.25 g/mol. Its IUPAC name is 3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
PubChem CID134361640
Molecular FormulaC69H37N9S2
Molecular Weight1056.25 g/mol
Exact Mass1055.26
IUPAC Name3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2nc(-n3c4cccnc4c4c5cc(-c6ccc7nc(-n8c9ccncc9c9c%10ccccc%10c%10c%11ccccc%11sc%10c98)nc(-c8ccccc8)c7c6)ncc5c5c6ccccc6sc5c43)c3ccccc3n2)cc1
InChIInChI=1S/C69H37N9S2/c1-3-16-38(17-4-1)61-47-34-40(29-30-51(47)74-69(75-61)78-53-31-33-70-36-49(53)57-41-20-7-8-21-42(41)58-44-23-10-13-27-55(44)79-65(58)63(57)78)52-35-46-48(37-72-52)59-45-24-11-14-28-56(45)80-66(59)64-60(46)62-54(26-15-32-71-62)77(64)68-43-22-9-12-25-50(43)73-67(76-68)39-18-5-2-6-19-39/h1-37H
InChIKeyYAYDCPRXBTVNFE-UHFFFAOYSA-N
XLogP18.00
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.25
LogP ≤ 518.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The IUPAC name of 3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (CID 134361640) is 3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The canonical SMILES for 3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is c1ccc(-c2nc(-n3c4cccnc4c4c5cc(-c6ccc7nc(-n8c9ccncc9c9c%10ccccc%10c%10c%11ccccc%11sc%10c98)nc(-c8ccccc8)c7c6)ncc5c5c6ccccc6sc5c43)c3ccccc3n2)cc1.
What is the InChIKey of 3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The InChIKey is YAYDCPRXBTVNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H37N9S2/c1-3-16-38(17-4-1)61-47-34-40(29-30-51(47)74-69(75-61)78-53-31-33-70-36-49(53)57-41-20-7-8-21-42(41)58-44-23-10-13-27-55(44)79-65(58)63(57)78)52-35-46-48(37-72-52)59-45-24-11-14-28-56(45)80-66(59)64-60(46)62-54(26-15-32-71-62)77(64)68-43-22-9-12-25-50(43)73-67(76-68)39-18-5-2-6-19-39/h1-37H.
What are the key properties of 3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene has a molecular weight of 1056.25 g/mol, XLogP of 18.00, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 134361640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).