CID 159973440

C242H149N7S — CID 159973440

IUPAC—
SMILESc1ccc(-n2c3ccccc3c3ccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5-6)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-n3c4ccccc4c4cc5c(cc43)C3(c4ccccc4-5)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc2)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3cc4c5ccccc5n(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)c4cc32)c2ccccc21.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3cc4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4cc32)c2ccccc21
InChIInChI=1S/2C62H38N2.C62H40N2.C56H33NS/c1-7-23-49-41(17-1)42-18-2-8-24-50(42)61(49)52-26-10-12-28-54(52)62(55-29-13-11-27-53(55)61)51-25-9-3-19-43(51)47-37-48-46-22-6-16-32-59(46)64(60(48)38-56(47)62)40-35-33-39(34-36-40)63-57-30-14-4-20-44(57)45-21-5-15-31-58(45)63;1-2-18-39(19-3-1)63-57-32-16-7-23-44(57)46-35-34-40(36-59(46)63)64-58-33-17-8-24-45(58)48-37-47-43-22-6-11-27-51(43)62(56(47)38-60(48)64)54-30-14-12-28-52(54)61(53-29-13-15-31-55(53)62)49-25-9-4-20-41(49)42-21-5-10-26-50(42)61;1-3-19-41(20-4-1)63(42-21-5-2-6-22-42)43-35-37-44(38-36-43)64-59-34-18-10-26-48(59)50-39-49-47-25-9-13-29-53(47)62(58(49)40-60(50)64)56-32-16-14-30-54(56)61(55-31-15-17-33-57(55)62)51-27-11-7-23-45(51)46-24-8-12-28-52(46)61;1-6-20-43-35(15-1)36-16-2-7-21-44(36)55(43)46-23-9-11-25-48(46)56(49-26-12-10-24-47(49)55)45-22-8-3-17-37(45)40-32-41-38-18-4-13-27-51(38)57(52(41)33-50(40)56)34-29-30-54-42(31-34)39-19-5-14-28-53(39)58-54/h2*1-38H;1-40H;1-33H
InChIKeyOEVSAEGPOCYARP-UHFFFAOYSA-N
MW3186.97 g/mol
LogP59.33
Rot. Bonds9

About CID 159973440

CID 159973440 (PubChem CID 159973440) has the molecular formula C242H149N7S and a molecular weight of 3186.97 g/mol.

Molecular Properties

Compound NameCID 159973440
PubChem CID159973440
Molecular FormulaC242H149N7S
Molecular Weight3186.97 g/mol
Exact Mass3184.16
IUPAC Name—
SMILESc1ccc(-n2c3ccccc3c3ccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5-6)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-n3c4ccccc4c4cc5c(cc43)C3(c4ccccc4-5)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc2)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3cc4c5ccccc5n(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)c4cc32)c2ccccc21.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3cc4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4cc32)c2ccccc21
InChIInChI=1S/2C62H38N2.C62H40N2.C56H33NS/c1-7-23-49-41(17-1)42-18-2-8-24-50(42)61(49)52-26-10-12-28-54(52)62(55-29-13-11-27-53(55)61)51-25-9-3-19-43(51)47-37-48-46-22-6-16-32-59(46)64(60(48)38-56(47)62)40-35-33-39(34-36-40)63-57-30-14-4-20-44(57)45-21-5-15-31-58(45)63;1-2-18-39(19-3-1)63-57-32-16-7-23-44(57)46-35-34-40(36-59(46)63)64-58-33-17-8-24-45(58)48-37-47-43-22-6-11-27-51(43)62(56(47)38-60(48)64)54-30-14-12-28-52(54)61(53-29-13-15-31-55(53)62)49-25-9-4-20-41(49)42-21-5-10-26-50(42)61;1-3-19-41(20-4-1)63(42-21-5-2-6-22-42)43-35-37-44(38-36-43)64-59-34-18-10-26-48(59)50-39-49-47-25-9-13-29-53(47)62(58(49)40-60(50)64)56-32-16-14-30-54(56)61(55-31-15-17-33-57(55)62)51-27-11-7-23-45(51)46-24-8-12-28-52(46)61;1-6-20-43-35(15-1)36-16-2-7-21-44(36)55(43)46-23-9-11-25-48(46)56(49-26-12-10-24-47(49)55)45-22-8-3-17-37(45)40-32-41-38-18-4-13-27-51(38)57(52(41)33-50(40)56)34-29-30-54-42(31-34)39-19-5-14-28-53(39)58-54/h2*1-38H;1-40H;1-33H
InChIKeyOEVSAEGPOCYARP-UHFFFAOYSA-N
XLogP59.33
TPSA32.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms250
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003186.97
LogP ≤ 559.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-dibenzothiophen-2-ylphenyl)-11,11-dimethylindeno[1,2-b]carbazole;6-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-N,N,9-triphenylcarbazol-3-amine;5'-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]
CID 161353306
9-dibenzothiophen-2-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylcarbazol-2-amine
CID 164732111
5-(5'-phenylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-3'-yl)-[1]benzothiolo[3,2-c]carbazole
CID 90057155
5,5'-bis(9-phenylcarbazol-2-yl)-7,7'-spirobi[indeno[2,1-b]carbazole]
CID 90337261
CID 157397756
CID 157397756
N-(4-carbazol-9-ylphenyl)-9-dibenzothiophen-2-yl-N-phenylcarbazol-2-amine
CID 118333318
N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)triphenylen-2-amine;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 159641615
23,37-bis(9-phenylcarbazol-2-yl)spiro[23,37-diazanonacyclo[26.11.0.02,7.08,13.014,26.016,24.017,22.030,38.031,36]nonatriaconta-1(28),2,4,6,8,10,12,14(26),15,17,19,21,24,29,31,33,35,38-octadecaene-27,9'-fluorene]
CID 134555366
9-dibenzothiophen-2-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-2-amine
CID 164793908
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 121424718
9-dibenzothiophen-2-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine
CID 164794771
2'-carbazol-9-yl-N,N-diphenyl-9,9'-spirobi[fluorene]-3-amine
CID 121423941

Frequently Asked Questions

What is the IUPAC name of CID 159973440?
The IUPAC name of CID 159973440 (CID 159973440) is not available.
What is the SMILES notation for CID 159973440?
The canonical SMILES for CID 159973440 is c1ccc(-n2c3ccccc3c3ccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5-6)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-n3c4ccccc4c4cc5c(cc43)C3(c4ccccc4-5)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc2)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3cc4c5ccccc5n(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)c4cc32)c2ccccc21.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3cc4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4cc32)c2ccccc21.
What is the InChIKey of CID 159973440?
The InChIKey is OEVSAEGPOCYARP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C62H38N2.C62H40N2.C56H33NS/c1-7-23-49-41(17-1)42-18-2-8-24-50(42)61(49)52-26-10-12-28-54(52)62(55-29-13-11-27-53(55)61)51-25-9-3-19-43(51)47-37-48-46-22-6-16-32-59(46)64(60(48)38-56(47)62)40-35-33-39(34-36-40)63-57-30-14-4-20-44(57)45-21-5-15-31-58(45)63;1-2-18-39(19-3-1)63-57-32-16-7-23-44(57)46-35-34-40(36-59(46)63)64-58-33-17-8-24-45(58)48-37-47-43-22-6-11-27-51(43)62(56(47)38-60(48)64)54-30-14-12-28-52(54)61(53-29-13-15-31-55(53)62)49-25-9-4-20-41(49)42-21-5-10-26-50(42)61;1-3-19-41(20-4-1)63(42-21-5-2-6-22-42)43-35-37-44(38-36-43)64-59-34-18-10-26-48(59)50-39-49-47-25-9-13-29-53(47)62(58(49)40-60(50)64)56-32-16-14-30-54(56)61(55-31-15-17-33-57(55)62)51-27-11-7-23-45(51)46-24-8-12-28-52(46)61;1-6-20-43-35(15-1)36-16-2-7-21-44(36)55(43)46-23-9-11-25-48(46)56(49-26-12-10-24-47(49)55)45-22-8-3-17-37(45)40-32-41-38-18-4-13-27-51(38)57(52(41)33-50(40)56)34-29-30-54-42(31-34)39-19-5-14-28-53(39)58-54/h2*1-38H;1-40H;1-33H.
What are the key properties of CID 159973440?
CID 159973440 has a molecular weight of 3186.97 g/mol, XLogP of 59.33, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159973440 is sourced from PubChem (CID 159973440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).