CID 161050829

C418H260N12 — CID 161050829

IUPAC—
SMILESC(=C(c1ccccc1)c1ccccc1)c1c2ccccc2c(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)c2ccccc12.Cn1c(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)cc3)c3ccccc23)nc2ccccc21.c1ccc(-c2nc3ccc(-c4c5ccccc5c(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)c5ccccc45)cc3nc2-c2ccccc2)cc1.c1ccc(-n2c(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)c4ccccc34)nc3ccccc32)cc1.c1ccc(-n2c(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)ccc34)nc3ccccc32)cc1.c1ccc(-n2c(-c3ccc(-c4c5ccccc5c(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)c5ccccc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C78H48N4.C72H44N2.C71H44N2.C66H42N2.C66H42.C65H40N2/c1-3-23-51(24-4-1)81-71-41-21-19-39-69(71)79-75(81)73-57-31-7-8-32-58(57)74(76-80-70-40-20-22-42-72(70)82(76)52-25-5-2-6-26-52)60-47-49(43-45-59(60)73)50-44-46-67-68(48-50)78(63-35-15-11-29-55(63)56-30-12-16-36-64(56)78)66-38-18-17-37-65(66)77(67)61-33-13-9-27-53(61)54-28-10-14-34-62(54)77;1-3-21-45(22-4-1)69-70(46-23-5-2-6-24-46)74-66-44-48(40-42-65(66)73-69)68-55-31-9-7-29-53(55)67(54-30-8-10-32-56(54)68)47-39-41-63-64(43-47)72(59-35-17-13-27-51(59)52-28-14-18-36-60(52)72)62-38-20-19-37-61(62)71(63)57-33-15-11-25-49(57)50-26-12-16-34-58(50)71;1-2-20-48(21-3-1)73-66-37-19-18-36-65(66)72-69(73)46-40-38-45(39-41-46)67-53-26-4-6-28-55(53)68(56-29-7-5-27-54(56)67)47-42-43-63-64(44-47)71(59-32-14-10-24-51(59)52-25-11-15-33-60(52)71)62-35-17-16-34-61(62)70(63)57-30-12-8-22-49(57)50-23-9-13-31-58(50)70;1-68-61-33-17-16-32-60(61)67-64(68)63-50-24-4-2-22-48(50)62(49-23-3-5-25-51(49)63)42-36-34-41(35-37-42)43-38-39-58-59(40-43)66(54-28-12-8-20-46(54)47-21-9-13-29-55(47)66)57-31-15-14-30-56(57)65(58)52-26-10-6-18-44(52)45-19-7-11-27-53(45)65;1-3-21-43(22-4-1)54(44-23-5-2-6-24-44)42-55-46-25-7-9-31-52(46)64(53-32-10-8-26-47(53)55)45-39-40-62-63(41-45)66(58-35-17-13-29-50(58)51-30-14-18-36-59(51)66)61-38-20-19-37-60(61)65(62)56-33-15-11-27-48(56)49-28-12-16-34-57(49)65;1-2-20-42(21-3-1)67-60-37-19-18-36-59(60)66-63(67)62-49-28-6-4-26-47(49)61(48-27-5-7-29-50(48)62)41-38-39-57-58(40-41)65(53-32-14-10-24-45(53)46-25-11-15-33-54(46)65)56-35-17-16-34-55(56)64(57)51-30-12-8-22-43(51)44-23-9-13-31-52(44)64/h1-48H;1-44H;1-44H;2-40H,1H3;1-42H;1-40H
InChIKeyUCCQNYZEJANXPG-UHFFFAOYSA-N
MW5450.76 g/mol
LogP101.64
Rot. Bonds23

About CID 161050829

CID 161050829 (PubChem CID 161050829) has the molecular formula C418H260N12 and a molecular weight of 5450.76 g/mol.

Molecular Properties

Compound NameCID 161050829
PubChem CID161050829
Molecular FormulaC418H260N12
Molecular Weight5450.76 g/mol
Exact Mass5446.07
IUPAC Name—
SMILESC(=C(c1ccccc1)c1ccccc1)c1c2ccccc2c(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)c2ccccc12.Cn1c(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)cc3)c3ccccc23)nc2ccccc21.c1ccc(-c2nc3ccc(-c4c5ccccc5c(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)c5ccccc45)cc3nc2-c2ccccc2)cc1.c1ccc(-n2c(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)c4ccccc34)nc3ccccc32)cc1.c1ccc(-n2c(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)ccc34)nc3ccccc32)cc1.c1ccc(-n2c(-c3ccc(-c4c5ccccc5c(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)c5ccccc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C78H48N4.C72H44N2.C71H44N2.C66H42N2.C66H42.C65H40N2/c1-3-23-51(24-4-1)81-71-41-21-19-39-69(71)79-75(81)73-57-31-7-8-32-58(57)74(76-80-70-40-20-22-42-72(70)82(76)52-25-5-2-6-26-52)60-47-49(43-45-59(60)73)50-44-46-67-68(48-50)78(63-35-15-11-29-55(63)56-30-12-16-36-64(56)78)66-38-18-17-37-65(66)77(67)61-33-13-9-27-53(61)54-28-10-14-34-62(54)77;1-3-21-45(22-4-1)69-70(46-23-5-2-6-24-46)74-66-44-48(40-42-65(66)73-69)68-55-31-9-7-29-53(55)67(54-30-8-10-32-56(54)68)47-39-41-63-64(43-47)72(59-35-17-13-27-51(59)52-28-14-18-36-60(52)72)62-38-20-19-37-61(62)71(63)57-33-15-11-25-49(57)50-26-12-16-34-58(50)71;1-2-20-48(21-3-1)73-66-37-19-18-36-65(66)72-69(73)46-40-38-45(39-41-46)67-53-26-4-6-28-55(53)68(56-29-7-5-27-54(56)67)47-42-43-63-64(44-47)71(59-32-14-10-24-51(59)52-25-11-15-33-60(52)71)62-35-17-16-34-61(62)70(63)57-30-12-8-22-49(57)50-23-9-13-31-58(50)70;1-68-61-33-17-16-32-60(61)67-64(68)63-50-24-4-2-22-48(50)62(49-23-3-5-25-51(49)63)42-36-34-41(35-37-42)43-38-39-58-59(40-43)66(54-28-12-8-20-46(54)47-21-9-13-29-55(47)66)57-31-15-14-30-56(57)65(58)52-26-10-6-18-44(52)45-19-7-11-27-53(45)65;1-3-21-43(22-4-1)54(44-23-5-2-6-24-44)42-55-46-25-7-9-31-52(46)64(53-32-10-8-26-47(53)55)45-39-40-62-63(41-45)66(58-35-17-13-29-50(58)51-30-14-18-36-59(51)66)61-38-20-19-37-60(61)65(62)56-33-15-11-27-48(56)49-28-12-16-34-57(49)65;1-2-20-42(21-3-1)67-60-37-19-18-36-59(60)66-63(67)62-49-28-6-4-26-47(49)61(48-27-5-7-29-50(48)62)41-38-39-57-58(40-41)65(53-32-14-10-24-45(53)46-25-11-15-33-54(46)65)56-35-17-16-34-55(56)64(57)51-30-12-8-22-43(51)44-23-9-13-31-52(44)64/h1-48H;1-44H;1-44H;2-40H,1H3;1-42H;1-40H
InChIKeyUCCQNYZEJANXPG-UHFFFAOYSA-N
XLogP101.64
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms430
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005450.76
LogP ≤ 5101.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

CID 23590271
CID 23590271
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CID 162097480
CID 23590299
CID 23590299
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
CID 129192558
CID 23590277
CID 23590277
2-ethyl-1-[4-[2-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]phenyl]benzimidazole
CID 166043161
2-[4-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411797
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411779
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
5-[4-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)phenyl]-1,2-diphenylbenzimidazole
CID 58953645

Frequently Asked Questions

What is the IUPAC name of CID 161050829?
The IUPAC name of CID 161050829 (CID 161050829) is not available.
What is the SMILES notation for CID 161050829?
The canonical SMILES for CID 161050829 is C(=C(c1ccccc1)c1ccccc1)c1c2ccccc2c(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)c2ccccc12.Cn1c(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)cc3)c3ccccc23)nc2ccccc21.c1ccc(-c2nc3ccc(-c4c5ccccc5c(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)c5ccccc45)cc3nc2-c2ccccc2)cc1.c1ccc(-n2c(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)c4ccccc34)nc3ccccc32)cc1.c1ccc(-n2c(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)ccc34)nc3ccccc32)cc1.c1ccc(-n2c(-c3ccc(-c4c5ccccc5c(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)c5ccccc45)cc3)nc3ccccc32)cc1.
What is the InChIKey of CID 161050829?
The InChIKey is UCCQNYZEJANXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48N4.C72H44N2.C71H44N2.C66H42N2.C66H42.C65H40N2/c1-3-23-51(24-4-1)81-71-41-21-19-39-69(71)79-75(81)73-57-31-7-8-32-58(57)74(76-80-70-40-20-22-42-72(70)82(76)52-25-5-2-6-26-52)60-47-49(43-45-59(60)73)50-44-46-67-68(48-50)78(63-35-15-11-29-55(63)56-30-12-16-36-64(56)78)66-38-18-17-37-65(66)77(67)61-33-13-9-27-53(61)54-28-10-14-34-62(54)77;1-3-21-45(22-4-1)69-70(46-23-5-2-6-24-46)74-66-44-48(40-42-65(66)73-69)68-55-31-9-7-29-53(55)67(54-30-8-10-32-56(54)68)47-39-41-63-64(43-47)72(59-35-17-13-27-51(59)52-28-14-18-36-60(52)72)62-38-20-19-37-61(62)71(63)57-33-15-11-25-49(57)50-26-12-16-34-58(50)71;1-2-20-48(21-3-1)73-66-37-19-18-36-65(66)72-69(73)46-40-38-45(39-41-46)67-53-26-4-6-28-55(53)68(56-29-7-5-27-54(56)67)47-42-43-63-64(44-47)71(59-32-14-10-24-51(59)52-25-11-15-33-60(52)71)62-35-17-16-34-61(62)70(63)57-30-12-8-22-49(57)50-23-9-13-31-58(50)70;1-68-61-33-17-16-32-60(61)67-64(68)63-50-24-4-2-22-48(50)62(49-23-3-5-25-51(49)63)42-36-34-41(35-37-42)43-38-39-58-59(40-43)66(54-28-12-8-20-46(54)47-21-9-13-29-55(47)66)57-31-15-14-30-56(57)65(58)52-26-10-6-18-44(52)45-19-7-11-27-53(45)65;1-3-21-43(22-4-1)54(44-23-5-2-6-24-44)42-55-46-25-7-9-31-52(46)64(53-32-10-8-26-47(53)55)45-39-40-62-63(41-45)66(58-35-17-13-29-50(58)51-30-14-18-36-59(51)66)61-38-20-19-37-60(61)65(62)56-33-15-11-27-48(56)49-28-12-16-34-57(49)65;1-2-20-42(21-3-1)67-60-37-19-18-36-59(60)66-63(67)62-49-28-6-4-26-47(49)61(48-27-5-7-29-50(48)62)41-38-39-57-58(40-41)65(53-32-14-10-24-45(53)46-25-11-15-33-54(46)65)56-35-17-16-34-55(56)64(57)51-30-12-8-22-43(51)44-23-9-13-31-52(44)64/h1-48H;1-44H;1-44H;2-40H,1H3;1-42H;1-40H.
What are the key properties of CID 161050829?
CID 161050829 has a molecular weight of 5450.76 g/mol, XLogP of 101.64, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161050829 is sourced from PubChem (CID 161050829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).