12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene

C93H88N2 — CID 89181793

IUPAC12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene
SMILESCCCCc1ccc(N2c3ccc(C)cc3C(c3ccccc3)(c3ccccc3)c3cc4c(cc32)C(c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2cc3c(cc2-4)C(c2ccccc2)(c2ccccc2)c2cc(C)ccc2N3c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C93H88N2/c1-7-11-27-67-41-49-75(50-42-67)91(76-51-43-68(44-52-76)28-12-8-2)81-63-89-85(92(71-31-19-15-20-32-71,72-33-21-16-22-34-72)83-59-65(5)39-57-87(83)94(89)77-53-45-69(46-54-77)29-13-9-3)61-79(81)80-62-86-90(64-82(80)91)95(78-55-47-70(48-56-78)30-14-10-4)88-58-40-66(6)60-84(88)93(86,73-35-23-17-24-36-73)74-37-25-18-26-38-74/h15-26,31-64H,7-14,27-30H2,1-6H3
InChIKeyYIBQNFNYAKOMTJ-UHFFFAOYSA-N
MW1233.74 g/mol
LogP24.37
Rot. Bonds20

About 12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene

12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene (PubChem CID 89181793) has the molecular formula C93H88N2 and a molecular weight of 1233.74 g/mol. Its IUPAC name is 12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene.

Molecular Properties

Compound Name12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene
PubChem CID89181793
Molecular FormulaC93H88N2
Molecular Weight1233.74 g/mol
Exact Mass1232.69
IUPAC Name12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene
SMILESCCCCc1ccc(N2c3ccc(C)cc3C(c3ccccc3)(c3ccccc3)c3cc4c(cc32)C(c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2cc3c(cc2-4)C(c2ccccc2)(c2ccccc2)c2cc(C)ccc2N3c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C93H88N2/c1-7-11-27-67-41-49-75(50-42-67)91(76-51-43-68(44-52-76)28-12-8-2)81-63-89-85(92(71-31-19-15-20-32-71,72-33-21-16-22-34-72)83-59-65(5)39-57-87(83)94(89)77-53-45-69(46-54-77)29-13-9-3)61-79(81)80-62-86-90(64-82(80)91)95(78-55-47-70(48-56-78)30-14-10-4)88-58-40-66(6)60-84(88)93(86,73-35-23-17-24-36-73)74-37-25-18-26-38-74/h15-26,31-64H,7-14,27-30H2,1-6H3
InChIKeyYIBQNFNYAKOMTJ-UHFFFAOYSA-N
XLogP24.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.74
LogP ≤ 524.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene with MolForge

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Related Compounds

12,20-bis(4-butylphenyl)-8,16,16,24-tetramethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene;8,12,16,16,20,24-hexamethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene;methane;8,16,16,24-tetramethyl-5,5,12,20,27,27-hexakis-phenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene
CID 159857765
12,20-bis(4-butylphenyl)-8,16,16,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene;N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline;2,7,9,9-tetramethylfluorene
CID 160577625
12,20-bis(4-butylphenyl)-8,16,16,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene;5,7,7,9-tetramethylbenzo[c]fluorene;2,7,9,9-tetramethylfluorene
CID 160887945
16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene
CID 162173298
8,16,16,24-tetramethyl-5,5,12,20,27,27-hexakis-phenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene
CID 71004390
5,12-bis(4-butylphenyl)-7,7,14,14-tetrakis(4-hexylphenyl)-2,9-dimethylquinolino[2,3-b]acridine;9,9-bis(3-hexylphenyl)-2,7-dimethylfluorene;N,N-bis(4-methylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 159079305
10-[4-(9,10-diphenylacridin-9-yl)phenyl]-2,7-dimethyl-9,9-diphenylacridine
CID 135226075
2-methyl-10-(4-methylphenyl)-9,9-diphenylacridine
CID 58029188
16-(4-butylphenyl)-12,12,20,20-tetrakis(4-hexylphenyl)-2-oxa-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
CID 58370968
12,20-bis(4-butylphenyl)-8,16,16,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate
CID 157269825
3-(4-tert-butylphenyl)-10-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-7-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenoxazine
CID 58556195
[4-(2-methyl-9,9-diphenyl-7-triphenylsilylacridin-10-yl)phenyl]-triphenylsilane
CID 59470047

Frequently Asked Questions

What is the IUPAC name of 12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene?
The IUPAC name of 12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene (CID 89181793) is 12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene.
What is the SMILES notation for 12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene?
The canonical SMILES for 12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene is CCCCc1ccc(N2c3ccc(C)cc3C(c3ccccc3)(c3ccccc3)c3cc4c(cc32)C(c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2cc3c(cc2-4)C(c2ccccc2)(c2ccccc2)c2cc(C)ccc2N3c2ccc(CCCC)cc2)cc1.
What is the InChIKey of 12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene?
The InChIKey is YIBQNFNYAKOMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H88N2/c1-7-11-27-67-41-49-75(50-42-67)91(76-51-43-68(44-52-76)28-12-8-2)81-63-89-85(92(71-31-19-15-20-32-71,72-33-21-16-22-34-72)83-59-65(5)39-57-87(83)94(89)77-53-45-69(46-54-77)29-13-9-3)61-79(81)80-62-86-90(64-82(80)91)95(78-55-47-70(48-56-78)30-14-10-4)88-58-40-66(6)60-84(88)93(86,73-35-23-17-24-36-73)74-37-25-18-26-38-74/h15-26,31-64H,7-14,27-30H2,1-6H3.
What are the key properties of 12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene?
12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene has a molecular weight of 1233.74 g/mol, XLogP of 24.37, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene is sourced from PubChem (CID 89181793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).