7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one

C79H47N11O2S — CID 156870522

IUPAC7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one
SMILESCC1(C)c2cc3c(cc2C(=O)n2c1nc1ccccc12)c1ccccc1n3-c1nc(-c2ccc(-c3ccc4c(c3)nc3n(-c5ccccc5)c5cc6c(cc5c(=O)n43)c3ccccc3n6-c3nc(-c4ccccc4)c4ccccc4n3)cc2)c2sc3ccccc3c2n1
InChIInChI=1S/C79H47N11O2S/c1-79(2)57-42-65-53(40-55(57)73(91)89-63-31-17-14-28-59(63)80-75(79)89)49-23-10-15-29-61(49)87(65)77-84-70(72-71(85-77)52-26-12-18-32-68(52)93-72)46-35-33-44(34-36-46)47-37-38-64-60(39-47)82-78-86(48-21-7-4-8-22-48)67-43-66-54(41-56(67)74(92)90(64)78)50-24-11-16-30-62(50)88(66)76-81-58-27-13-9-25-51(58)69(83-76)45-19-5-3-6-20-45/h3-43H,1-2H3
InChIKeyCZOMASXLUBKMRF-UHFFFAOYSA-N
MW1214.39 g/mol
LogP17.77
Rot. Bonds6

About 7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one

7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one (PubChem CID 156870522) has the molecular formula C79H47N11O2S and a molecular weight of 1214.39 g/mol. Its IUPAC name is 7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one.

Molecular Properties

Compound Name7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one
PubChem CID156870522
Molecular FormulaC79H47N11O2S
Molecular Weight1214.39 g/mol
Exact Mass1213.36
IUPAC Name7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one
SMILESCC1(C)c2cc3c(cc2C(=O)n2c1nc1ccccc12)c1ccccc1n3-c1nc(-c2ccc(-c3ccc4c(c3)nc3n(-c5ccccc5)c5cc6c(cc5c(=O)n43)c3ccccc3n6-c3nc(-c4ccccc4)c4ccccc4n3)cc2)c2sc3ccccc3c2n1
InChIInChI=1S/C79H47N11O2S/c1-79(2)57-42-65-53(40-55(57)73(91)89-63-31-17-14-28-59(63)80-75(79)89)49-23-10-15-29-61(49)87(65)77-84-70(72-71(85-77)52-26-12-18-32-68(52)93-72)46-35-33-44(34-36-46)47-37-38-64-60(39-47)82-78-86(48-21-7-4-8-22-48)67-43-66-54(41-56(67)74(92)90(64)78)50-24-11-16-30-62(50)88(66)76-81-58-27-13-9-25-51(58)69(83-76)45-19-5-3-6-20-45/h3-43H,1-2H3
InChIKeyCZOMASXLUBKMRF-UHFFFAOYSA-N
XLogP17.77
TPSA135.61 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.39
LogP ≤ 517.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one?
The IUPAC name of 7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one (CID 156870522) is 7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one.
What is the SMILES notation for 7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one?
The canonical SMILES for 7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one is CC1(C)c2cc3c(cc2C(=O)n2c1nc1ccccc12)c1ccccc1n3-c1nc(-c2ccc(-c3ccc4c(c3)nc3n(-c5ccccc5)c5cc6c(cc5c(=O)n43)c3ccccc3n6-c3nc(-c4ccccc4)c4ccccc4n3)cc2)c2sc3ccccc3c2n1.
What is the InChIKey of 7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one?
The InChIKey is CZOMASXLUBKMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H47N11O2S/c1-79(2)57-42-65-53(40-55(57)73(91)89-63-31-17-14-28-59(63)80-75(79)89)49-23-10-15-29-61(49)87(65)77-84-70(72-71(85-77)52-26-12-18-32-68(52)93-72)46-35-33-44(34-36-46)47-37-38-64-60(39-47)82-78-86(48-21-7-4-8-22-48)67-43-66-54(41-56(67)74(92)90(64)78)50-24-11-16-30-62(50)88(66)76-81-58-27-13-9-25-51(58)69(83-76)45-19-5-3-6-20-45/h3-43H,1-2H3.
What are the key properties of 7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one?
7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one has a molecular weight of 1214.39 g/mol, XLogP of 17.77, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(12,12-dimethyl-2-oxo-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-12-phenyl-16-(4-phenylquinazolin-2-yl)-3,10,12,16-tetrazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one is sourced from PubChem (CID 156870522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).