CID 158927936

C244H165B6F18N34S2 — CID 158927936

IUPAC—
SMILESCc1ccc(-c2ccc3c4c(cccc24)N/C3=N\c2ccc(-c3ccc(N(c4ccccc4)c4ccc(/C(C#N)=C(\C#N)c5ccc(N(c6ccccc6)c6ccc(-c7ccc(/N=C8\Nc9ccc(-c%10ccc(C(F)(F)F)cc%10C)c%10cccc8c9%10)nc7)cc6)cc5)cc4)cc3)cn2)c(C(F)(F)F)c1.F.F.F.F.F.F.F.F.F.[B].[B].[B].[B]F.[B]F.[B]F.[C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5ccc(C#N)c6cccc4c56)nc3)cc2)c2cc(C)cc(C)c2)cc1)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6c(C#N)ccc4c56)nc3)cc2)c2cc(C)cc(C)c2)cc1.[C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6cccc4c56)nc3)cc2)c2ccc(-c3nccs3)cc2)cc1)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6cccc4c56)nc3)cc2)c2ccc(-c3nccs3)cc2)cc1
InChIInChI=1S/C88H56F6N10.C78H48N12S2.C78H52N12.3BF.3B.9FH/c1-53-19-39-71(78(47-53)88(92,93)94)70-41-42-75-84-73(70)16-10-18-79(84)99-86(75)102-82-46-29-60(52-98-82)56-22-33-65(34-23-56)104(63-13-7-4-8-14-63)67-37-26-58(27-38-67)77(50-96)76(49-95)57-24-35-66(36-25-57)103(62-11-5-3-6-12-62)64-31-20-55(21-32-64)59-28-45-81(97-51-59)101-85-74-17-9-15-72-69(43-44-80(100-85)83(72)74)68-40-30-61(48-54(68)2)87(89,90)91;1-80-74(54-20-34-62(35-21-54)90(64-38-24-56(25-39-64)78-82-43-45-92-78)60-30-16-50(17-31-60)58-27-41-71(84-48-58)88-76-66-11-3-7-53-9-5-13-69(86-76)73(53)66)67(46-79)51-18-32-61(33-19-51)89(63-36-22-55(23-37-63)77-81-42-44-91-77)59-28-14-49(15-29-59)57-26-40-70(83-47-57)87-75-65-10-2-6-52-8-4-12-68(85-75)72(52)65;1-47-36-48(2)39-63(38-47)89(59-24-12-51(13-25-59)57-22-34-72(83-45-57)87-77-67-10-6-8-65-56(43-80)21-33-71(86-77)74(65)67)61-28-16-53(17-29-61)69(44-81)76(82-5)54-18-30-62(31-19-54)90(64-40-49(3)37-50(4)41-64)60-26-14-52(15-27-60)58-23-35-73(84-46-58)88-78-68-32-20-55(42-79)66-9-7-11-70(85-78)75(66)68;3*1-2;;;;;;;;;;;;/h3-48,51-52H,1-2H3,(H,97,100,101)(H,98,99,102);2-45,47-48H,(H,83,85,87)(H,84,86,88);6-41,45-46H,1-4H3,(H,83,86,87)(H,84,85,88);;;;;;;9*1H/b77-76+;74-67-;76-69-;;;;;;;;;;;;;;;
InChIKeyMVGQPMOPLXOQRT-JEVSQKGYSA-N
MW4044.21 g/mol
LogP64.33
Rot. Bonds40

About CID 158927936

CID 158927936 (PubChem CID 158927936) has the molecular formula C244H165B6F18N34S2 and a molecular weight of 4044.21 g/mol.

Molecular Properties

Compound NameCID 158927936
PubChem CID158927936
Molecular FormulaC244H165B6F18N34S2
Molecular Weight4044.21 g/mol
Exact Mass4042.37
IUPAC Name—
SMILESCc1ccc(-c2ccc3c4c(cccc24)N/C3=N\c2ccc(-c3ccc(N(c4ccccc4)c4ccc(/C(C#N)=C(\C#N)c5ccc(N(c6ccccc6)c6ccc(-c7ccc(/N=C8\Nc9ccc(-c%10ccc(C(F)(F)F)cc%10C)c%10cccc8c9%10)nc7)cc6)cc5)cc4)cc3)cn2)c(C(F)(F)F)c1.F.F.F.F.F.F.F.F.F.[B].[B].[B].[B]F.[B]F.[B]F.[C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5ccc(C#N)c6cccc4c56)nc3)cc2)c2cc(C)cc(C)c2)cc1)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6c(C#N)ccc4c56)nc3)cc2)c2cc(C)cc(C)c2)cc1.[C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6cccc4c56)nc3)cc2)c2ccc(-c3nccs3)cc2)cc1)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6cccc4c56)nc3)cc2)c2ccc(-c3nccs3)cc2)cc1
InChIInChI=1S/C88H56F6N10.C78H48N12S2.C78H52N12.3BF.3B.9FH/c1-53-19-39-71(78(47-53)88(92,93)94)70-41-42-75-84-73(70)16-10-18-79(84)99-86(75)102-82-46-29-60(52-98-82)56-22-33-65(34-23-56)104(63-13-7-4-8-14-63)67-37-26-58(27-38-67)77(50-96)76(49-95)57-24-35-66(36-25-57)103(62-11-5-3-6-12-62)64-31-20-55(21-32-64)59-28-45-81(97-51-59)101-85-74-17-9-15-72-69(43-44-80(100-85)83(72)74)68-40-30-61(48-54(68)2)87(89,90)91;1-80-74(54-20-34-62(35-21-54)90(64-38-24-56(25-39-64)78-82-43-45-92-78)60-30-16-50(17-31-60)58-27-41-71(84-48-58)88-76-66-11-3-7-53-9-5-13-69(86-76)73(53)66)67(46-79)51-18-32-61(33-19-51)89(63-36-22-55(23-37-63)77-81-42-44-91-77)59-28-14-49(15-29-59)57-26-40-70(83-47-57)87-75-65-10-2-6-52-8-4-12-68(85-75)72(52)65;1-47-36-48(2)39-63(38-47)89(59-24-12-51(13-25-59)57-22-34-72(83-45-57)87-77-67-10-6-8-65-56(43-80)21-33-71(86-77)74(65)67)61-28-16-53(17-29-61)69(44-81)76(82-5)54-18-30-62(31-19-54)90(64-40-49(3)37-50(4)41-64)60-26-14-52(15-27-60)58-23-35-73(84-46-58)88-78-68-32-20-55(42-79)66-9-7-11-70(85-78)75(66)68;3*1-2;;;;;;;;;;;;/h3-48,51-52H,1-2H3,(H,97,100,101)(H,98,99,102);2-45,47-48H,(H,83,85,87)(H,84,86,88);6-41,45-46H,1-4H3,(H,83,86,87)(H,84,85,88);;;;;;;9*1H/b77-76+;74-67-;76-69-;;;;;;;;;;;;;;;
InChIKeyMVGQPMOPLXOQRT-JEVSQKGYSA-N
XLogP64.33
TPSA420.36 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms304
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004044.21
LogP ≤ 564.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

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Related Compounds

(E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile
CID 134194684
N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)-4-phenylanilino)phenyl]-N-(4-phenylphenyl)-3-(trifluoromethyl)aniline
CID 146809896
6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine
CID 163940740
2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 153487335
[4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide
CID 148678137
3-methyl-N-phenyl-N-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-ylphenyl)aniline
CID 134352391
N-(9,9-dimethylfluoren-2-yl)-5-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]-N-phenylpyridin-2-amine;N-(9,9-dimethylfluoren-2-yl)-5-[4-[naphthalen-1-yl(naphthalen-2-yl)amino]phenyl]-N-phenylpyridin-2-amine;N-(9,9-dimethylfluoren-2-yl)-5-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]-N-phenylpyridin-2-amine;N-(9,9-dimethylfluoren-2-yl)-5-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]-N-phenylpyridin-2-amine
CID 159708469
N-[3-methyl-4-(1-methylnaphthalen-2-yl)phenyl]-N-(4-phenylphenyl)pyridin-4-amine
CID 118012042
4-methyl-N-phenyl-N-[4-(trifluoromethyl)phenyl]aniline
CID 162147514
N-[4-(4-methyl-3-naphthalen-1-ylphenyl)phenyl]-N-phenylpyridin-3-amine
CID 166713985
5-N,18-N-bis(4-tert-butylphenyl)-21,21-bis(4-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-diphenylspiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine;21,21-dimethyl-5-N,18-N-dinaphthalen-1-yl-5-N,18-N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-5-N,18-N-diphenyl-5-N,18-N-bis(4-phenylphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-5-N,5-N,18-N,18-N-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,9-N-diphenyl-5-N,9-N-bis(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine;5-N,9-N-diphenyl-5-N,9-N-bis(4-trimethylsilylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine;4-(N-[5-(N-(4-isocyanophenyl)anilino)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]anilino)benzonitrile
CID 161346222
(Z)-3-[4,4-dimethyl-6-(4-methyl-N-(4-phenylphenyl)anilino)indeno[1,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[4,4-dimethyl-6-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)indeno[1,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;(Z)-2-isocyano-3-[6'-(4-methyl-N-(4-methylphenyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]prop-2-enenitrile;(Z)-2-isocyano-3-[6'-(N-naphthalen-2-ylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]prop-2-enenitrile;(Z)-2-isocyano-3-[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]prop-2-enenitrile
CID 158754583

Frequently Asked Questions

What is the IUPAC name of CID 158927936?
The IUPAC name of CID 158927936 (CID 158927936) is not available.
What is the SMILES notation for CID 158927936?
The canonical SMILES for CID 158927936 is Cc1ccc(-c2ccc3c4c(cccc24)N/C3=N\c2ccc(-c3ccc(N(c4ccccc4)c4ccc(/C(C#N)=C(\C#N)c5ccc(N(c6ccccc6)c6ccc(-c7ccc(/N=C8\Nc9ccc(-c%10ccc(C(F)(F)F)cc%10C)c%10cccc8c9%10)nc7)cc6)cc5)cc4)cc3)cn2)c(C(F)(F)F)c1.F.F.F.F.F.F.F.F.F.[B].[B].[B].[B]F.[B]F.[B]F.[C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5ccc(C#N)c6cccc4c56)nc3)cc2)c2cc(C)cc(C)c2)cc1)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6c(C#N)ccc4c56)nc3)cc2)c2cc(C)cc(C)c2)cc1.[C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6cccc4c56)nc3)cc2)c2ccc(-c3nccs3)cc2)cc1)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6cccc4c56)nc3)cc2)c2ccc(-c3nccs3)cc2)cc1.
What is the InChIKey of CID 158927936?
The InChIKey is MVGQPMOPLXOQRT-JEVSQKGYSA-N. The full InChI is InChI=1S/C88H56F6N10.C78H48N12S2.C78H52N12.3BF.3B.9FH/c1-53-19-39-71(78(47-53)88(92,93)94)70-41-42-75-84-73(70)16-10-18-79(84)99-86(75)102-82-46-29-60(52-98-82)56-22-33-65(34-23-56)104(63-13-7-4-8-14-63)67-37-26-58(27-38-67)77(50-96)76(49-95)57-24-35-66(36-25-57)103(62-11-5-3-6-12-62)64-31-20-55(21-32-64)59-28-45-81(97-51-59)101-85-74-17-9-15-72-69(43-44-80(100-85)83(72)74)68-40-30-61(48-54(68)2)87(89,90)91;1-80-74(54-20-34-62(35-21-54)90(64-38-24-56(25-39-64)78-82-43-45-92-78)60-30-16-50(17-31-60)58-27-41-71(84-48-58)88-76-66-11-3-7-53-9-5-13-69(86-76)73(53)66)67(46-79)51-18-32-61(33-19-51)89(63-36-22-55(23-37-63)77-81-42-44-91-77)59-28-14-49(15-29-59)57-26-40-70(83-47-57)87-75-65-10-2-6-52-8-4-12-68(85-75)72(52)65;1-47-36-48(2)39-63(38-47)89(59-24-12-51(13-25-59)57-22-34-72(83-45-57)87-77-67-10-6-8-65-56(43-80)21-33-71(86-77)74(65)67)61-28-16-53(17-29-61)69(44-81)76(82-5)54-18-30-62(31-19-54)90(64-40-49(3)37-50(4)41-64)60-26-14-52(15-27-60)58-23-35-73(84-46-58)88-78-68-32-20-55(42-79)66-9-7-11-70(85-78)75(66)68;3*1-2;;;;;;;;;;;;/h3-48,51-52H,1-2H3,(H,97,100,101)(H,98,99,102);2-45,47-48H,(H,83,85,87)(H,84,86,88);6-41,45-46H,1-4H3,(H,83,86,87)(H,84,85,88);;;;;;;9*1H/b77-76+;74-67-;76-69-;;;;;;;;;;;;;;;.
What are the key properties of CID 158927936?
CID 158927936 has a molecular weight of 4044.21 g/mol, XLogP of 64.33, 40 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158927936 is sourced from PubChem (CID 158927936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).