CID 91043686

C83H98B4N2 — CID 91043686

IUPAC—
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2c1cc(-c1ccc(N(c3ccc(-c4ccc(N(c5ccc(C)cc5)c5c(C)cc(C(C)(C)C)cc5C)cc4)cc3)c3c(C)cc(C(C)(C)C)cc3C)cc1)c1ccccc21.[B]B([B])[B]
InChIInChI=1S/C83H98N2.B4/c1-15-17-19-21-23-27-49-83(50-28-24-22-20-18-16-2)76-51-58(4)33-48-74(76)78-73-30-26-25-29-72(73)75(56-77(78)83)65-38-46-71(47-39-65)85(80-61(7)54-67(55-62(80)8)82(12,13)14)70-44-36-64(37-45-70)63-34-42-69(43-35-63)84(68-40-31-57(3)32-41-68)79-59(5)52-66(53-60(79)6)81(9,10)11;1-4(2)3/h25-26,29-48,51-56H,15-24,27-28,49-50H2,1-14H3;
InChIKeyMHIFIHCKXGZZSB-UHFFFAOYSA-N
MW1166.96 g/mol
LogP23.80
Rot. Bonds22

About CID 91043686

CID 91043686 (PubChem CID 91043686) has the molecular formula C83H98B4N2 and a molecular weight of 1166.96 g/mol.

Molecular Properties

Compound NameCID 91043686
PubChem CID91043686
Molecular FormulaC83H98B4N2
Molecular Weight1166.96 g/mol
Exact Mass1166.81
IUPAC Name—
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2c1cc(-c1ccc(N(c3ccc(-c4ccc(N(c5ccc(C)cc5)c5c(C)cc(C(C)(C)C)cc5C)cc4)cc3)c3c(C)cc(C(C)(C)C)cc3C)cc1)c1ccccc21.[B]B([B])[B]
InChIInChI=1S/C83H98N2.B4/c1-15-17-19-21-23-27-49-83(50-28-24-22-20-18-16-2)76-51-58(4)33-48-74(76)78-73-30-26-25-29-72(73)75(56-77(78)83)65-38-46-71(47-39-65)85(80-61(7)54-67(55-62(80)8)82(12,13)14)70-44-36-64(37-45-70)63-34-42-69(43-35-63)84(68-40-31-57(3)32-41-68)79-59(5)52-66(53-60(79)6)81(9,10)11;1-4(2)3/h25-26,29-48,51-56H,15-24,27-28,49-50H2,1-14H3;
InChIKeyMHIFIHCKXGZZSB-UHFFFAOYSA-N
XLogP23.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001166.96
LogP ≤ 523.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine
CID 145194058
4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenyl]-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]aniline;2,7-dimethyl-9,9-dioctylfluorene
CID 157085258
ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane
CID 143650471
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline
CID 59431360
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
7,25-bis(4-methylphenyl)-14,32-diphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene;2,7-dimethyl-9,9-dioctylfluorene;4-methyl-N-(4-methylphenyl)-N-phenylaniline;toluene
CID 91189901
7,7-diethyl-9-methyl-5-phenylbenzo[c]fluorene
CID 144614028
4-tert-butyl-N-[4-[4-[N-(4-tert-butyl-2,6-dimethylphenyl)-4-[7-methyl-9,9-bis(4-octylphenyl)fluoren-2-yl]anilino]phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline
CID 88862267
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-2,6-dimethylaniline
CID 140553755
N-[4-[4-[4-[9-[4-(N-(4-tert-butylphenyl)anilino)phenyl]fluoren-9-yl]-N-[4-[9-[4-[N-(4-tert-butylphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]fluoren-9-yl]phenyl]anilino]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59404152
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955

Frequently Asked Questions

What is the IUPAC name of CID 91043686?
The IUPAC name of CID 91043686 (CID 91043686) is not available.
What is the SMILES notation for CID 91043686?
The canonical SMILES for CID 91043686 is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2c1cc(-c1ccc(N(c3ccc(-c4ccc(N(c5ccc(C)cc5)c5c(C)cc(C(C)(C)C)cc5C)cc4)cc3)c3c(C)cc(C(C)(C)C)cc3C)cc1)c1ccccc21.[B]B([B])[B].
What is the InChIKey of CID 91043686?
The InChIKey is MHIFIHCKXGZZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H98N2.B4/c1-15-17-19-21-23-27-49-83(50-28-24-22-20-18-16-2)76-51-58(4)33-48-74(76)78-73-30-26-25-29-72(73)75(56-77(78)83)65-38-46-71(47-39-65)85(80-61(7)54-67(55-62(80)8)82(12,13)14)70-44-36-64(37-45-70)63-34-42-69(43-35-63)84(68-40-31-57(3)32-41-68)79-59(5)52-66(53-60(79)6)81(9,10)11;1-4(2)3/h25-26,29-48,51-56H,15-24,27-28,49-50H2,1-14H3;.
What are the key properties of CID 91043686?
CID 91043686 has a molecular weight of 1166.96 g/mol, XLogP of 23.80, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91043686 is sourced from PubChem (CID 91043686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).