CID 157397756

C192H115N5S — CID 157397756

IUPAC—
SMILESc1ccc(-n2c3ccccc3c3cc(-n4c5cc6c(cc5c5ccc7ccccc7c54)C4(c5ccccc5-6)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)ccc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-n4c5cc6c(cc5c5ccc7ccccc7c54)C4(c5ccccc5-6)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc32)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3cc4c(cc32)c2ccc3ccccc3c2n4-c2ccc3sc4ccccc4c3c2)c2ccccc21
InChIInChI=1S/2C66H40N2.C60H35NS/c1-2-19-42(20-3-1)67-61-33-17-9-25-48(61)49-37-35-43(38-62(49)67)68-63-40-51-47-24-8-12-28-55(47)66(60(51)39-52(63)50-36-34-41-18-4-5-21-44(41)64(50)68)58-31-15-13-29-56(58)65(57-30-14-16-32-59(57)66)53-26-10-6-22-45(53)46-23-7-11-27-54(46)65;1-2-19-42(20-3-1)67-61-33-17-9-25-48(61)51-38-43(35-37-62(51)67)68-63-40-50-47-24-8-12-28-55(47)66(60(50)39-52(63)49-36-34-41-18-4-5-21-44(41)64(49)68)58-31-15-13-29-56(58)65(57-30-14-16-32-59(57)66)53-26-10-6-22-45(53)46-23-7-11-27-54(46)65;1-2-16-38-36(15-1)29-31-43-45-34-54-44(35-55(45)61(58(38)43)37-30-32-57-46(33-37)42-20-6-14-28-56(42)62-57)41-19-5-9-23-49(41)60(54)52-26-12-10-24-50(52)59(51-25-11-13-27-53(51)60)47-21-7-3-17-39(47)40-18-4-8-22-48(40)59/h2*1-40H;1-35H
InChIKeyBMTXIBHVMVZWGE-UHFFFAOYSA-N
MW2524.13 g/mol
LogP47.49
Rot. Bonds5

About CID 157397756

CID 157397756 (PubChem CID 157397756) has the molecular formula C192H115N5S and a molecular weight of 2524.13 g/mol.

Molecular Properties

Compound NameCID 157397756
PubChem CID157397756
Molecular FormulaC192H115N5S
Molecular Weight2524.13 g/mol
Exact Mass2521.89
IUPAC Name—
SMILESc1ccc(-n2c3ccccc3c3cc(-n4c5cc6c(cc5c5ccc7ccccc7c54)C4(c5ccccc5-6)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)ccc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-n4c5cc6c(cc5c5ccc7ccccc7c54)C4(c5ccccc5-6)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc32)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3cc4c(cc32)c2ccc3ccccc3c2n4-c2ccc3sc4ccccc4c3c2)c2ccccc21
InChIInChI=1S/2C66H40N2.C60H35NS/c1-2-19-42(20-3-1)67-61-33-17-9-25-48(61)49-37-35-43(38-62(49)67)68-63-40-51-47-24-8-12-28-55(47)66(60(51)39-52(63)50-36-34-41-18-4-5-21-44(41)64(50)68)58-31-15-13-29-56(58)65(57-30-14-16-32-59(57)66)53-26-10-6-22-45(53)46-23-7-11-27-54(46)65;1-2-19-42(20-3-1)67-61-33-17-9-25-48(61)51-38-43(35-37-62(51)67)68-63-40-50-47-24-8-12-28-55(47)66(60(50)39-52(63)49-36-34-41-18-4-5-21-44(41)64(49)68)58-31-15-13-29-56(58)65(57-30-14-16-32-59(57)66)53-26-10-6-22-45(53)46-23-7-11-27-54(46)65;1-2-16-38-36(15-1)29-31-43-45-34-54-44(35-55(45)61(58(38)43)37-30-32-57-46(33-37)42-20-6-14-28-56(42)62-57)41-19-5-9-23-49(41)60(54)52-26-12-10-24-50(52)59(51-25-11-13-27-53(51)60)47-21-7-3-17-39(47)40-18-4-8-22-48(40)59/h2*1-40H;1-35H
InChIKeyBMTXIBHVMVZWGE-UHFFFAOYSA-N
XLogP47.49
TPSA24.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms198
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002524.13
LogP ≤ 547.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 159973440
CID 159973440
CID 134551786
CID 134551786
12-naphthalen-2-ylspiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,20'-pentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene]
CID 134555374
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
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
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-(7'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)carbazole
CID 171736760
5'-[9-(4-methylphenyl)carbazol-3-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]
CID 167052788
24-dibenzothiophen-2-yl-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene
CID 177086967
25-carbazol-9-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
CID 90222706
18-dibenzothiophen-2-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;18-(9,9-dimethylfluoren-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;9,18-diphenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;9-naphthalen-1-yl-18-(4-phenylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
CID 159607719

Frequently Asked Questions

What is the IUPAC name of CID 157397756?
The IUPAC name of CID 157397756 (CID 157397756) is not available.
What is the SMILES notation for CID 157397756?
The canonical SMILES for CID 157397756 is c1ccc(-n2c3ccccc3c3cc(-n4c5cc6c(cc5c5ccc7ccccc7c54)C4(c5ccccc5-6)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)ccc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-n4c5cc6c(cc5c5ccc7ccccc7c54)C4(c5ccccc5-6)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc32)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3cc4c(cc32)c2ccc3ccccc3c2n4-c2ccc3sc4ccccc4c3c2)c2ccccc21.
What is the InChIKey of CID 157397756?
The InChIKey is BMTXIBHVMVZWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C66H40N2.C60H35NS/c1-2-19-42(20-3-1)67-61-33-17-9-25-48(61)49-37-35-43(38-62(49)67)68-63-40-51-47-24-8-12-28-55(47)66(60(51)39-52(63)50-36-34-41-18-4-5-21-44(41)64(50)68)58-31-15-13-29-56(58)65(57-30-14-16-32-59(57)66)53-26-10-6-22-45(53)46-23-7-11-27-54(46)65;1-2-19-42(20-3-1)67-61-33-17-9-25-48(61)51-38-43(35-37-62(51)67)68-63-40-50-47-24-8-12-28-55(47)66(60(50)39-52(63)49-36-34-41-18-4-5-21-44(41)64(49)68)58-31-15-13-29-56(58)65(57-30-14-16-32-59(57)66)53-26-10-6-22-45(53)46-23-7-11-27-54(46)65;1-2-16-38-36(15-1)29-31-43-45-34-54-44(35-55(45)61(58(38)43)37-30-32-57-46(33-37)42-20-6-14-28-56(42)62-57)41-19-5-9-23-49(41)60(54)52-26-12-10-24-50(52)59(51-25-11-13-27-53(51)60)47-21-7-3-17-39(47)40-18-4-8-22-48(40)59/h2*1-40H;1-35H.
What are the key properties of CID 157397756?
CID 157397756 has a molecular weight of 2524.13 g/mol, XLogP of 47.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157397756 is sourced from PubChem (CID 157397756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).