CID 158869194

C514H330 — CID 158869194

IUPAC—
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2cc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c2)cc1.C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc1.C(=C(c1ccccc1)c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccc(C=C(c3ccccc3)c3ccccc3)cc1C21c2ccccc2-c2ccccc21.C(=C(c1ccccc1)c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c3ccccc23)cc1.c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c3ccccc23)cc1.c1ccc(-c2ccccc2-c2ccccc2-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c3ccccc23)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc21
InChIInChI=1S/C84H56.C70H44.C66H44.C64H40.C62H38.C58H36.C58H38.C52H34/c1-5-23-61(24-6-1)73(62-25-7-2-8-26-62)51-57-41-45-59(46-42-57)66-53-67(60-47-43-58(44-48-60)52-74(63-27-9-3-10-28-63)64-29-11-4-12-30-64)55-68(54-66)65-49-50-81-82(56-65)84(77-37-19-15-33-71(77)72-34-16-20-38-78(72)84)80-40-22-21-39-79(80)83(81)75-35-17-13-31-69(75)70-32-14-18-36-76(70)83;1-2-22-45(23-3-1)47-24-4-5-25-48(47)49-26-6-7-31-54(49)68-57-34-10-8-32-55(57)67(56-33-9-11-35-58(56)68)46-42-43-65-66(44-46)70(61-38-18-14-29-52(61)53-30-15-19-39-62(53)70)64-41-21-20-40-63(64)69(65)59-36-16-12-27-50(59)51-28-13-17-37-60(51)69;1-5-21-47(22-6-1)55(48-23-7-2-8-24-48)41-45-37-39-61-63(43-45)65(57-33-17-13-29-51(57)52-30-14-18-34-58(52)65)62-40-38-46(42-56(49-25-9-3-10-26-49)50-27-11-4-12-28-50)44-64(62)66(61)59-35-19-15-31-53(59)54-32-16-20-36-60(54)66;1-2-20-41(21-3-1)43-22-4-5-27-48(43)62-51-30-8-6-28-49(51)61(50-29-7-9-31-52(50)62)42-38-39-59-60(40-42)64(55-34-16-12-25-46(55)47-26-13-17-35-56(47)64)58-37-19-18-36-57(58)63(59)53-32-14-10-23-44(53)45-24-11-15-33-54(45)63;1-2-18-40-37-41(34-33-39(40)17-1)59-47-23-3-5-25-49(47)60(50-26-6-4-24-48(50)59)42-35-36-57-58(38-42)62(53-29-13-9-21-45(53)46-22-10-14-30-54(46)62)56-32-16-15-31-55(56)61(57)51-27-11-7-19-43(51)44-20-8-12-28-52(44)61;1-2-18-37(19-3-1)55-43-24-4-6-26-45(43)56(46-27-7-5-25-44(46)55)38-34-35-53-54(36-38)58(49-30-14-10-22-41(49)42-23-11-15-31-50(42)58)52-33-17-16-32-51(52)57(53)47-28-12-8-20-39(47)40-21-9-13-29-48(40)57;1-3-17-41(18-4-1)48(42-19-5-2-6-20-42)37-39-31-33-40(34-32-39)43-35-36-55-56(38-43)58(51-27-13-9-23-46(51)47-24-10-14-28-52(47)58)54-30-16-15-29-53(54)57(55)49-25-11-7-21-44(49)45-22-8-12-26-50(45)57;1-3-17-36(18-4-1)42(37-19-5-2-6-20-37)33-35-31-32-49-50(34-35)52(45-27-13-9-23-40(45)41-24-10-14-28-46(41)52)48-30-16-15-29-47(48)51(49)43-25-11-7-21-38(43)39-22-8-12-26-44(39)51/h1-56H;1-44H;1-44H;1-40H;1-38H;1-36H;1-38H;1-34H
InChIKeyJBPZKMNEXCTSFB-UHFFFAOYSA-N
MW6506.29 g/mol
LogP126.73
Rot. Bonds33

About CID 158869194

CID 158869194 (PubChem CID 158869194) has the molecular formula C514H330 and a molecular weight of 6506.29 g/mol.

Molecular Properties

Compound NameCID 158869194
PubChem CID158869194
Molecular FormulaC514H330
Molecular Weight6506.29 g/mol
Exact Mass6500.58
IUPAC Name—
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2cc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c2)cc1.C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc1.C(=C(c1ccccc1)c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccc(C=C(c3ccccc3)c3ccccc3)cc1C21c2ccccc2-c2ccccc21.C(=C(c1ccccc1)c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c3ccccc23)cc1.c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c3ccccc23)cc1.c1ccc(-c2ccccc2-c2ccccc2-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c3ccccc23)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc21
InChIInChI=1S/C84H56.C70H44.C66H44.C64H40.C62H38.C58H36.C58H38.C52H34/c1-5-23-61(24-6-1)73(62-25-7-2-8-26-62)51-57-41-45-59(46-42-57)66-53-67(60-47-43-58(44-48-60)52-74(63-27-9-3-10-28-63)64-29-11-4-12-30-64)55-68(54-66)65-49-50-81-82(56-65)84(77-37-19-15-33-71(77)72-34-16-20-38-78(72)84)80-40-22-21-39-79(80)83(81)75-35-17-13-31-69(75)70-32-14-18-36-76(70)83;1-2-22-45(23-3-1)47-24-4-5-25-48(47)49-26-6-7-31-54(49)68-57-34-10-8-32-55(57)67(56-33-9-11-35-58(56)68)46-42-43-65-66(44-46)70(61-38-18-14-29-52(61)53-30-15-19-39-62(53)70)64-41-21-20-40-63(64)69(65)59-36-16-12-27-50(59)51-28-13-17-37-60(51)69;1-5-21-47(22-6-1)55(48-23-7-2-8-24-48)41-45-37-39-61-63(43-45)65(57-33-17-13-29-51(57)52-30-14-18-34-58(52)65)62-40-38-46(42-56(49-25-9-3-10-26-49)50-27-11-4-12-28-50)44-64(62)66(61)59-35-19-15-31-53(59)54-32-16-20-36-60(54)66;1-2-20-41(21-3-1)43-22-4-5-27-48(43)62-51-30-8-6-28-49(51)61(50-29-7-9-31-52(50)62)42-38-39-59-60(40-42)64(55-34-16-12-25-46(55)47-26-13-17-35-56(47)64)58-37-19-18-36-57(58)63(59)53-32-14-10-23-44(53)45-24-11-15-33-54(45)63;1-2-18-40-37-41(34-33-39(40)17-1)59-47-23-3-5-25-49(47)60(50-26-6-4-24-48(50)59)42-35-36-57-58(38-42)62(53-29-13-9-21-45(53)46-22-10-14-30-54(46)62)56-32-16-15-31-55(56)61(57)51-27-11-7-19-43(51)44-20-8-12-28-52(44)61;1-2-18-37(19-3-1)55-43-24-4-6-26-45(43)56(46-27-7-5-25-44(46)55)38-34-35-53-54(36-38)58(49-30-14-10-22-41(49)42-23-11-15-31-50(42)58)52-33-17-16-32-51(52)57(53)47-28-12-8-20-39(47)40-21-9-13-29-48(40)57;1-3-17-41(18-4-1)48(42-19-5-2-6-20-42)37-39-31-33-40(34-32-39)43-35-36-55-56(38-43)58(51-27-13-9-23-46(51)47-24-10-14-28-52(47)58)54-30-16-15-29-53(54)57(55)49-25-11-7-21-44(49)45-22-8-12-26-50(45)57;1-3-17-36(18-4-1)42(37-19-5-2-6-20-37)33-35-31-32-49-50(34-35)52(45-27-13-9-23-40(45)41-24-10-14-28-46(41)52)48-30-16-15-29-47(48)51(49)43-25-11-7-21-38(43)39-22-8-12-26-44(39)51/h1-56H;1-44H;1-44H;1-40H;1-38H;1-36H;1-38H;1-34H
InChIKeyJBPZKMNEXCTSFB-UHFFFAOYSA-N
XLogP126.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms514
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5006506.29
LogP ≤ 5126.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2',7'-bis(2,2-diphenylethenyl)-9,9'-spirobi[fluorene];9,10-dinaphthalen-2-ylanthracene;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;triphenyl-(3-triphenylsilylphenyl)silane;triphenyl-(4-triphenylsilylphenyl)silane
CID 159902965
9-[6-(9,9-dimethyl-7-phenylfluoren-2-yl)naphthalen-2-yl]-10-(4-naphthalen-1-ylphenyl)anthracene;9-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene;9-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene;2'-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7'-phenyl-9,9'-spirobi[fluorene];2'-phenyl-7'-[3-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]-9,9'-spirobi[fluorene]
CID 157440503
9-[4-(2,2-diphenylethenyl)phenyl]-10-(2,4-diphenylphenyl)anthracene
CID 59459841
9-[3,5-bis(4-phenylphenyl)phenyl]-10-[4-(2,2-diphenylethenyl)phenyl]anthracene
CID 58814327
9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene;9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene;9-naphthalen-2-yl-10-[2-(4-phenylphenyl)phenyl]anthracene;9-naphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene;9-naphthalen-2-yl-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 158896768
9-naphthalen-2-yl-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene;9-naphthalen-2-yl-10-[10-(3-phenylphenyl)anthracen-9-yl]anthracene;9-naphthalen-2-yl-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;9-phenyl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 159178358
9-naphthalen-2-yl-10-(10-phenylanthracen-9-yl)anthracene;9-naphthalen-2-yl-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene;9-naphthalen-2-yl-10-[10-(3-phenylphenyl)anthracen-9-yl]anthracene;9-naphthalen-2-yl-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene
CID 161288409
9-[2-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]-10-phenylanthracene
CID 123816482
2-[4-[10-[4-(2,2-diphenylethenyl)phenyl]anthracen-9-yl]phenyl]-9,9'-spirobi[fluorene];2'-[3-[10-[4-(2,2-diphenylethenyl)phenyl]anthracen-9-yl]phenyl]spiro[cyclohexane-1,9'-fluorene];2'-[3-[10-[4-(2,2-diphenylethenyl)phenyl]anthracen-9-yl]phenyl]spiro[cyclopentane-1,9'-fluorene];2'-[3-[10-[4-(2,2-diphenylethenyl)phenyl]anthracen-9-yl]phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]
CID 158291973
9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene;9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene;9-naphthalen-2-yl-10-[4-(4-naphthalen-2-ylnaphthalen-1-yl)phenyl]anthracene;9-naphthalen-2-yl-10-[4-(4-phenylnaphthalen-1-yl)phenyl]anthracene;9-naphthalen-2-yl-10-[2-(4-phenylphenyl)phenyl]anthracene;9-naphthalen-2-yl-10-[3-(3-phenylphenyl)phenyl]anthracene;9-naphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene;9-naphthalen-2-yl-10-[4-(3-phenylphenyl)phenyl]anthracene;9-naphthalen-2-yl-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 162074217
9'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140962359
17'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene];17'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene];17'-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene];17'-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 161366156

Frequently Asked Questions

What is the IUPAC name of CID 158869194?
The IUPAC name of CID 158869194 (CID 158869194) is not available.
What is the SMILES notation for CID 158869194?
The canonical SMILES for CID 158869194 is C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2cc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c2)cc1.C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc1.C(=C(c1ccccc1)c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccc(C=C(c3ccccc3)c3ccccc3)cc1C21c2ccccc2-c2ccccc21.C(=C(c1ccccc1)c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c3ccccc23)cc1.c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c3ccccc23)cc1.c1ccc(-c2ccccc2-c2ccccc2-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c3ccccc23)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc21.
What is the InChIKey of CID 158869194?
The InChIKey is JBPZKMNEXCTSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56.C70H44.C66H44.C64H40.C62H38.C58H36.C58H38.C52H34/c1-5-23-61(24-6-1)73(62-25-7-2-8-26-62)51-57-41-45-59(46-42-57)66-53-67(60-47-43-58(44-48-60)52-74(63-27-9-3-10-28-63)64-29-11-4-12-30-64)55-68(54-66)65-49-50-81-82(56-65)84(77-37-19-15-33-71(77)72-34-16-20-38-78(72)84)80-40-22-21-39-79(80)83(81)75-35-17-13-31-69(75)70-32-14-18-36-76(70)83;1-2-22-45(23-3-1)47-24-4-5-25-48(47)49-26-6-7-31-54(49)68-57-34-10-8-32-55(57)67(56-33-9-11-35-58(56)68)46-42-43-65-66(44-46)70(61-38-18-14-29-52(61)53-30-15-19-39-62(53)70)64-41-21-20-40-63(64)69(65)59-36-16-12-27-50(59)51-28-13-17-37-60(51)69;1-5-21-47(22-6-1)55(48-23-7-2-8-24-48)41-45-37-39-61-63(43-45)65(57-33-17-13-29-51(57)52-30-14-18-34-58(52)65)62-40-38-46(42-56(49-25-9-3-10-26-49)50-27-11-4-12-28-50)44-64(62)66(61)59-35-19-15-31-53(59)54-32-16-20-36-60(54)66;1-2-20-41(21-3-1)43-22-4-5-27-48(43)62-51-30-8-6-28-49(51)61(50-29-7-9-31-52(50)62)42-38-39-59-60(40-42)64(55-34-16-12-25-46(55)47-26-13-17-35-56(47)64)58-37-19-18-36-57(58)63(59)53-32-14-10-23-44(53)45-24-11-15-33-54(45)63;1-2-18-40-37-41(34-33-39(40)17-1)59-47-23-3-5-25-49(47)60(50-26-6-4-24-48(50)59)42-35-36-57-58(38-42)62(53-29-13-9-21-45(53)46-22-10-14-30-54(46)62)56-32-16-15-31-55(56)61(57)51-27-11-7-19-43(51)44-20-8-12-28-52(44)61;1-2-18-37(19-3-1)55-43-24-4-6-26-45(43)56(46-27-7-5-25-44(46)55)38-34-35-53-54(36-38)58(49-30-14-10-22-41(49)42-23-11-15-31-50(42)58)52-33-17-16-32-51(52)57(53)47-28-12-8-20-39(47)40-21-9-13-29-48(40)57;1-3-17-41(18-4-1)48(42-19-5-2-6-20-42)37-39-31-33-40(34-32-39)43-35-36-55-56(38-43)58(51-27-13-9-23-46(51)47-24-10-14-28-52(47)58)54-30-16-15-29-53(54)57(55)49-25-11-7-21-44(49)45-22-8-12-26-50(45)57;1-3-17-36(18-4-1)42(37-19-5-2-6-20-37)33-35-31-32-49-50(34-35)52(45-27-13-9-23-40(45)41-24-10-14-28-46(41)52)48-30-16-15-29-47(48)51(49)43-25-11-7-21-38(43)39-22-8-12-26-44(39)51/h1-56H;1-44H;1-44H;1-40H;1-38H;1-36H;1-38H;1-34H.
What are the key properties of CID 158869194?
CID 158869194 has a molecular weight of 6506.29 g/mol, XLogP of 126.73, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158869194 is sourced from PubChem (CID 158869194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).