2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one

C93H54N8O2S — CID 146647866

IUPAC2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one
SMILESO=c1c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ncc2c2ccccc2n1-c1ccc(-c2ccc3c(c2)c2c4ccccc4sc2c2c3c3ccccc3n2-c2nc(-c3ccccc3)c3c(n2)c2ccccc2c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C93H54N8O2S/c102-91-68-32-11-10-31-67(68)87-89(99(91)61-26-8-3-9-27-61)86(56-22-4-1-5-23-56)95-93(96-87)101-79-38-20-15-33-69(79)84-66-47-42-57(52-73(66)85-70-34-16-21-39-82(70)104-90(85)88(84)101)55-40-45-62(46-41-55)98-77-36-18-14-30-65(77)75-54-94-83(53-74(75)92(98)103)100-78-37-19-13-29-64(78)72-51-59(44-49-81(72)100)58-43-48-80-71(50-58)63-28-12-17-35-76(63)97(80)60-24-6-2-7-25-60/h1-54H
InChIKeyFJZAWXLQGKRMDM-UHFFFAOYSA-N
MW1347.58 g/mol
LogP22.60
Rot. Bonds8

About 2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one

2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one (PubChem CID 146647866) has the molecular formula C93H54N8O2S and a molecular weight of 1347.58 g/mol. Its IUPAC name is 2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one.

Molecular Properties

Compound Name2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one
PubChem CID146647866
Molecular FormulaC93H54N8O2S
Molecular Weight1347.58 g/mol
Exact Mass1346.41
IUPAC Name2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one
SMILESO=c1c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ncc2c2ccccc2n1-c1ccc(-c2ccc3c(c2)c2c4ccccc4sc2c2c3c3ccccc3n2-c2nc(-c3ccccc3)c3c(n2)c2ccccc2c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C93H54N8O2S/c102-91-68-32-11-10-31-67(68)87-89(99(91)61-26-8-3-9-27-61)86(56-22-4-1-5-23-56)95-93(96-87)101-79-38-20-15-33-69(79)84-66-47-42-57(52-73(66)85-70-34-16-21-39-82(70)104-90(85)88(84)101)55-40-45-62(46-41-55)98-77-36-18-14-30-65(77)75-54-94-83(53-74(75)92(98)103)100-78-37-19-13-29-64(78)72-51-59(44-49-81(72)100)58-43-48-80-71(50-58)63-28-12-17-35-76(63)97(80)60-24-6-2-7-25-60/h1-54H
InChIKeyFJZAWXLQGKRMDM-UHFFFAOYSA-N
XLogP22.60
TPSA97.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.58
LogP ≤ 522.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one?
The IUPAC name of 2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one (CID 146647866) is 2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one.
What is the SMILES notation for 2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one?
The canonical SMILES for 2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one is O=c1c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ncc2c2ccccc2n1-c1ccc(-c2ccc3c(c2)c2c4ccccc4sc2c2c3c3ccccc3n2-c2nc(-c3ccccc3)c3c(n2)c2ccccc2c(=O)n3-c2ccccc2)cc1.
What is the InChIKey of 2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one?
The InChIKey is FJZAWXLQGKRMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H54N8O2S/c102-91-68-32-11-10-31-67(68)87-89(99(91)61-26-8-3-9-27-61)86(56-22-4-1-5-23-56)95-93(96-87)101-79-38-20-15-33-69(79)84-66-47-42-57(52-73(66)85-70-34-16-21-39-82(70)104-90(85)88(84)101)55-40-45-62(46-41-55)98-77-36-18-14-30-65(77)75-54-94-83(53-74(75)92(98)103)100-78-37-19-13-29-64(78)72-51-59(44-49-81(72)100)58-43-48-80-71(50-58)63-28-12-17-35-76(63)97(80)60-24-6-2-7-25-60/h1-54H.
What are the key properties of 2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one?
2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one has a molecular weight of 1347.58 g/mol, XLogP of 22.60, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[4-[5-oxo-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[c][2,6]naphthyridin-6-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaen-24-yl]-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one is sourced from PubChem (CID 146647866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).