CID 157405970

C132H83BBrN6O6S2 — CID 157405970

IUPAC—
SMILESBrc1ccc2c(c1)Cc1cc3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3cc1C2.O=S1(=O)c2ccccc2-c2cc(-c3ccc4c(c3)Cc3cc5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5cc3C4)ccc21.O=S1(=O)c2ccccc2-c2cc(O[B]O)ccc21
InChIInChI=1S/C66H41N3O2S.C54H34BrN3.C12H8BO4S/c70-72(71)65-20-10-5-15-55(65)58-37-43(24-30-66(58)72)40-21-22-41-32-46-35-47-36-48(25-23-42(47)33-45(46)34-44(41)31-40)67-63-28-26-49(68-59-16-6-1-11-51(59)52-12-2-7-17-60(52)68)38-56(63)57-39-50(27-29-64(57)67)69-61-18-8-3-13-53(61)54-14-4-9-19-62(54)69;55-39-19-17-33-25-36-28-38-30-40(20-18-34(38)26-35(36)27-37(33)29-39)56-53-23-21-41(57-49-13-5-1-9-43(49)44-10-2-6-14-50(44)57)31-47(53)48-32-42(22-24-54(48)56)58-51-15-7-3-11-45(51)46-12-4-8-16-52(46)58;14-13-17-8-5-6-12-10(7-8)9-3-1-2-4-11(9)18(12,15)16/h1-31,33,35-39H,32,34H2;1-24,26,28-32H,25,27H2;1-7,14H
InChIKeyXIWNGJSGLRJDCV-UHFFFAOYSA-N
MW2004.00 g/mol
LogP31.90
Rot. Bonds9

About CID 157405970

CID 157405970 (PubChem CID 157405970) has the molecular formula C132H83BBrN6O6S2 and a molecular weight of 2004.00 g/mol.

Molecular Properties

Compound NameCID 157405970
PubChem CID157405970
Molecular FormulaC132H83BBrN6O6S2
Molecular Weight2004.00 g/mol
Exact Mass2001.51
IUPAC Name—
SMILESBrc1ccc2c(c1)Cc1cc3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3cc1C2.O=S1(=O)c2ccccc2-c2cc(-c3ccc4c(c3)Cc3cc5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5cc3C4)ccc21.O=S1(=O)c2ccccc2-c2cc(O[B]O)ccc21
InChIInChI=1S/C66H41N3O2S.C54H34BrN3.C12H8BO4S/c70-72(71)65-20-10-5-15-55(65)58-37-43(24-30-66(58)72)40-21-22-41-32-46-35-47-36-48(25-23-42(47)33-45(46)34-44(41)31-40)67-63-28-26-49(68-59-16-6-1-11-51(59)52-12-2-7-17-60(52)68)38-56(63)57-39-50(27-29-64(57)67)69-61-18-8-3-13-53(61)54-14-4-9-19-62(54)69;55-39-19-17-33-25-36-28-38-30-40(20-18-34(38)26-35(36)27-37(33)29-39)56-53-23-21-41(57-49-13-5-1-9-43(49)44-10-2-6-14-50(44)57)31-47(53)48-32-42(22-24-54(48)56)58-51-15-7-3-11-45(51)46-12-4-8-16-52(46)58;14-13-17-8-5-6-12-10(7-8)9-3-1-2-4-11(9)18(12,15)16/h1-31,33,35-39H,32,34H2;1-24,26,28-32H,25,27H2;1-7,14H
InChIKeyXIWNGJSGLRJDCV-UHFFFAOYSA-N
XLogP31.90
TPSA127.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002004.00
LogP ≤ 531.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

9-(8-bromo-6,11-dihydrotetracen-2-yl)carbazole
CID 139329518
CID 162260109
CID 162260109
CID 162206730
CID 162206730
CID 167347929
CID 167347929
9-(8-bromo-6,11-dihydrotetracen-2-yl)-1-methylcarbazole
CID 139329515
9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,11-dihydrotetracen-2-yl]carbazole
CID 139329534
3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole
CID 139335356
2-carbazol-9-yl-8-(5-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaenyl)dibenzothiophene 5,5-dioxide
CID 121289007
3-carbazol-9-yldibenzothiophene 5,5-dioxide
CID 135131341
bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]phosphanyl]phosphane;3,7-bis(3-carbazol-9-ylcarbazol-9-yl)phenoxathiine 10,10-dioxide;3,7-dibromophenoxathiine 10,10-dioxide;9-(9H-fluoren-3-yl)carbazole;methane
CID 159542062
CID 159585625
CID 159585625
CID 162692174
CID 162692174

Frequently Asked Questions

What is the IUPAC name of CID 157405970?
The IUPAC name of CID 157405970 (CID 157405970) is not available.
What is the SMILES notation for CID 157405970?
The canonical SMILES for CID 157405970 is Brc1ccc2c(c1)Cc1cc3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3cc1C2.O=S1(=O)c2ccccc2-c2cc(-c3ccc4c(c3)Cc3cc5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5cc3C4)ccc21.O=S1(=O)c2ccccc2-c2cc(O[B]O)ccc21.
What is the InChIKey of CID 157405970?
The InChIKey is XIWNGJSGLRJDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N3O2S.C54H34BrN3.C12H8BO4S/c70-72(71)65-20-10-5-15-55(65)58-37-43(24-30-66(58)72)40-21-22-41-32-46-35-47-36-48(25-23-42(47)33-45(46)34-44(41)31-40)67-63-28-26-49(68-59-16-6-1-11-51(59)52-12-2-7-17-60(52)68)38-56(63)57-39-50(27-29-64(57)67)69-61-18-8-3-13-53(61)54-14-4-9-19-62(54)69;55-39-19-17-33-25-36-28-38-30-40(20-18-34(38)26-35(36)27-37(33)29-39)56-53-23-21-41(57-49-13-5-1-9-43(49)44-10-2-6-14-50(44)57)31-47(53)48-32-42(22-24-54(48)56)58-51-15-7-3-11-45(51)46-12-4-8-16-52(46)58;14-13-17-8-5-6-12-10(7-8)9-3-1-2-4-11(9)18(12,15)16/h1-31,33,35-39H,32,34H2;1-24,26,28-32H,25,27H2;1-7,14H.
What are the key properties of CID 157405970?
CID 157405970 has a molecular weight of 2004.00 g/mol, XLogP of 31.90, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157405970 is sourced from PubChem (CID 157405970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).