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

C84H93NO — CID 58370968

IUPAC16-(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
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3ccccc3-c3cc4c(cc32)N(c2ccc(CCCC)cc2)c2cc3c(cc2O4)-c2ccccc2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C84H93NO/c1-6-11-16-20-29-62-37-47-66(48-38-62)83(67-49-39-63(40-50-67)30-21-17-12-7-2)75-35-26-24-33-71(75)73-57-81-79(59-77(73)83)85(70-55-45-61(46-56-70)28-15-10-5)80-60-78-74(58-82(80)86-81)72-34-25-27-36-76(72)84(78,68-51-41-64(42-52-68)31-22-18-13-8-3)69-53-43-65(44-54-69)32-23-19-14-9-4/h24-27,33-60H,6-23,28-32H2,1-5H3
InChIKeyLRMXPZUAYFIQKM-UHFFFAOYSA-N
MW1132.67 g/mol
LogP23.82
Rot. Bonds28

About 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

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 (PubChem CID 58370968) has the molecular formula C84H93NO and a molecular weight of 1132.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-(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
PubChem CID58370968
Molecular FormulaC84H93NO
Molecular Weight1132.67 g/mol
Exact Mass1131.73
IUPAC Name16-(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
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3ccccc3-c3cc4c(cc32)N(c2ccc(CCCC)cc2)c2cc3c(cc2O4)-c2ccccc2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C84H93NO/c1-6-11-16-20-29-62-37-47-66(48-38-62)83(67-49-39-63(40-50-67)30-21-17-12-7-2)75-35-26-24-33-71(75)73-57-81-79(59-77(73)83)85(70-55-45-61(46-56-70)28-15-10-5)80-60-78-74(58-82(80)86-81)72-34-25-27-36-76(72)84(78,68-51-41-64(42-52-68)31-22-18-13-8-3)69-53-43-65(44-54-69)32-23-19-14-9-4/h24-27,33-60H,6-23,28-32H2,1-5H3
InChIKeyLRMXPZUAYFIQKM-UHFFFAOYSA-N
XLogP23.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.67
LogP ≤ 523.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 58556195
CID 58556141
CID 58556141
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
5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene
CID 102346967
4-[4-[4-[9-(4-octylphenyl)fluoren-9-yl]-N-[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]anilino]phenyl]-N,N-bis[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]aniline
CID 141098766
N,N-bis(4-octylphenyl)-9,9-diphenylfluoren-2-amine
CID 139762426
3,7-bis[9,9-bis(4-methylphenyl)fluoren-2-yl]-10-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]phenoxazine;4-[9,9-bis(4-methylphenyl)fluoren-2-yl]-N-[4-[9,9-bis(4-methylphenyl)fluoren-2-yl]phenyl]-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]aniline;2,7-dimethyl-9,9-dioctylfluorene
CID 160646857
N-(4-hexylphenyl)-9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenylfluoren-2-amine
CID 177067093
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
12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 159237294
9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine;9-N,10-N-bis(3-methylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine;4-carbazol-9-ylaniline;N,4-diphenyl-N-[4-[9-[4-(N-(4-phenylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]aniline;3-methyl-N-[4-[9-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-N-(3-methylphenyl)aniline;3-methyl-N-[4-[9-[4-(N-(3-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-N-phenylaniline;4-phenothiazin-10-ylaniline;4-phenoxazin-10-ylaniline;9-N,9-N,10-N,10-N-tetrakis(3-methylphenyl)phenanthrene-9,10-diamine
CID 161429517
14-[7-(9,9-dimethylacridin-10-yl)phenanthren-2-yl]-10,10-diphenyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146213167

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3ccccc3-c3cc4c(cc32)N(c2ccc(CCCC)cc2)c2cc3c(cc2O4)-c2ccccc2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is LRMXPZUAYFIQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H93NO/c1-6-11-16-20-29-62-37-47-66(48-38-62)83(67-49-39-63(40-50-67)30-21-17-12-7-2)75-35-26-24-33-71(75)73-57-81-79(59-77(73)83)85(70-55-45-61(46-56-70)28-15-10-5)80-60-78-74(58-82(80)86-81)72-34-25-27-36-76(72)84(78,68-51-41-64(42-52-68)31-22-18-13-8-3)69-53-43-65(44-54-69)32-23-19-14-9-4/h24-27,33-60H,6-23,28-32H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 1132.67 g/mol, XLogP of 23.82, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58370968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).