3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile

C85H46N12S — CID 134361564

IUPAC3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-n3c4ccncc4c4c5ccccc5c5c6ccccc6sc5c43)nc3cc(-c4ccc5c(c4)c4c6ccncc6n(-c6nc(-c7ccccc7)nc7ccccc67)c4c4c5c5ccccc5n4-c4nc(-c5ccccc5)nc5ccccc45)ccc23)c1
InChIInChI=1S/C85H46N12S/c86-45-48-18-17-23-53(42-48)76-57-37-35-52(44-67(57)91-85(92-76)97-69-39-41-87-46-64(69)73-54-24-7-8-25-55(54)75-62-29-12-16-33-71(62)98-80(75)79(73)97)51-34-36-56-63(43-51)74-61-38-40-88-47-70(61)96(84-59-27-10-14-31-66(59)90-82(94-84)50-21-5-2-6-22-50)78(74)77-72(56)60-28-11-15-32-68(60)95(77)83-58-26-9-13-30-65(58)89-81(93-83)49-19-3-1-4-20-49/h1-44,46-47H
InChIKeyLQLTZYQKSYLOIM-UHFFFAOYSA-N
MW1267.45 g/mol
LogP20.81
Rot. Bonds7

About 3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile

3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile (PubChem CID 134361564) has the molecular formula C85H46N12S and a molecular weight of 1267.45 g/mol. Its IUPAC name is 3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile
PubChem CID134361564
Molecular FormulaC85H46N12S
Molecular Weight1267.45 g/mol
Exact Mass1266.37
IUPAC Name3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-n3c4ccncc4c4c5ccccc5c5c6ccccc6sc5c43)nc3cc(-c4ccc5c(c4)c4c6ccncc6n(-c6nc(-c7ccccc7)nc7ccccc67)c4c4c5c5ccccc5n4-c4nc(-c5ccccc5)nc5ccccc45)ccc23)c1
InChIInChI=1S/C85H46N12S/c86-45-48-18-17-23-53(42-48)76-57-37-35-52(44-67(57)91-85(92-76)97-69-39-41-87-46-64(69)73-54-24-7-8-25-55(54)75-62-29-12-16-33-71(62)98-80(75)79(73)97)51-34-36-56-63(43-51)74-61-38-40-88-47-70(61)96(84-59-27-10-14-31-66(59)90-82(94-84)50-21-5-2-6-22-50)78(74)77-72(56)60-28-11-15-32-68(60)95(77)83-58-26-9-13-30-65(58)89-81(93-83)49-19-3-1-4-20-49/h1-44,46-47H
InChIKeyLQLTZYQKSYLOIM-UHFFFAOYSA-N
XLogP20.81
TPSA141.70 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.45
LogP ≤ 520.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile?
The IUPAC name of 3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile (CID 134361564) is 3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile.
What is the SMILES notation for 3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile?
The canonical SMILES for 3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile is N#Cc1cccc(-c2nc(-n3c4ccncc4c4c5ccccc5c5c6ccccc6sc5c43)nc3cc(-c4ccc5c(c4)c4c6ccncc6n(-c6nc(-c7ccccc7)nc7ccccc67)c4c4c5c5ccccc5n4-c4nc(-c5ccccc5)nc5ccccc45)ccc23)c1.
What is the InChIKey of 3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile?
The InChIKey is LQLTZYQKSYLOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H46N12S/c86-45-48-18-17-23-53(42-48)76-57-37-35-52(44-67(57)91-85(92-76)97-69-39-41-87-46-64(69)73-54-24-7-8-25-55(54)75-62-29-12-16-33-71(62)98-80(75)79(73)97)51-34-36-56-63(43-51)74-61-38-40-88-47-70(61)96(84-59-27-10-14-31-66(59)90-82(94-84)50-21-5-2-6-22-50)78(74)77-72(56)60-28-11-15-32-68(60)95(77)83-58-26-9-13-30-65(58)89-81(93-83)49-19-3-1-4-20-49/h1-44,46-47H.
What are the key properties of 3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile?
3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile has a molecular weight of 1267.45 g/mol, XLogP of 20.81, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3,24-bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-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-4-yl]benzonitrile is sourced from PubChem (CID 134361564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).