(6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol

C71H78N2O4 — CID 58647271

IUPAC(6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N4[C@H](O)c5cc(C)c6c7c(C)cc8c9c(cc(C)c(c%10c(C)cc(c5c6%10)[C@@H]4O)c97)[C@@H](O)N(c4ccc(C)cc4)[C@H]8O)cc3)cc21
InChIInChI=1S/C71H78N2O4/c1-9-11-13-15-17-19-33-71(34-20-18-16-14-12-10-2)57-35-42(4)23-31-51(57)52-32-26-48(40-58(52)71)47-24-29-50(30-25-47)73-69(76)55-38-45(7)61-59-43(5)36-53-63-54(68(75)72(67(53)74)49-27-21-41(3)22-28-49)37-44(6)60(65(59)63)62-46(8)39-56(70(73)77)64(55)66(61)62/h21-32,35-40,67-70,74-77H,9-20,33-34H2,1-8H3/t67-,68+,69+,70-
InChIKeyNWWSOFSFFMFQRO-JMEZDKBESA-N
MW1023.41 g/mol
LogP18.03
Rot. Bonds17

About (6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol

(6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol (PubChem CID 58647271) has the molecular formula C71H78N2O4 and a molecular weight of 1023.41 g/mol. Its IUPAC name is (6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol.

Molecular Properties

Compound Name(6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol
PubChem CID58647271
Molecular FormulaC71H78N2O4
Molecular Weight1023.41 g/mol
Exact Mass1022.60
IUPAC Name(6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N4[C@H](O)c5cc(C)c6c7c(C)cc8c9c(cc(C)c(c%10c(C)cc(c5c6%10)[C@@H]4O)c97)[C@@H](O)N(c4ccc(C)cc4)[C@H]8O)cc3)cc21
InChIInChI=1S/C71H78N2O4/c1-9-11-13-15-17-19-33-71(34-20-18-16-14-12-10-2)57-35-42(4)23-31-51(57)52-32-26-48(40-58(52)71)47-24-29-50(30-25-47)73-69(76)55-38-45(7)61-59-43(5)36-53-63-54(68(75)72(67(53)74)49-27-21-41(3)22-28-49)37-44(6)60(65(59)63)62-46(8)39-56(70(73)77)64(55)66(61)62/h21-32,35-40,67-70,74-77H,9-20,33-34H2,1-8H3/t67-,68+,69+,70-
InChIKeyNWWSOFSFFMFQRO-JMEZDKBESA-N
XLogP18.03
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.41
LogP ≤ 518.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol with MolForge

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Related Compounds

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CID 59512955
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene
CID 159194802
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid
CID 134524624
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375

Frequently Asked Questions

What is the IUPAC name of (6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol?
The IUPAC name of (6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol (CID 58647271) is (6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol.
What is the SMILES notation for (6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol?
The canonical SMILES for (6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N4[C@H](O)c5cc(C)c6c7c(C)cc8c9c(cc(C)c(c%10c(C)cc(c5c6%10)[C@@H]4O)c97)[C@@H](O)N(c4ccc(C)cc4)[C@H]8O)cc3)cc21.
What is the InChIKey of (6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol?
The InChIKey is NWWSOFSFFMFQRO-JMEZDKBESA-N. The full InChI is InChI=1S/C71H78N2O4/c1-9-11-13-15-17-19-33-71(34-20-18-16-14-12-10-2)57-35-42(4)23-31-51(57)52-32-26-48(40-58(52)71)47-24-29-50(30-25-47)73-69(76)55-38-45(7)61-59-43(5)36-53-63-54(68(75)72(67(53)74)49-27-21-41(3)22-28-49)37-44(6)60(65(59)63)62-46(8)39-56(70(73)77)64(55)66(61)62/h21-32,35-40,67-70,74-77H,9-20,33-34H2,1-8H3/t67-,68+,69+,70-.
What are the key properties of (6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol?
(6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol has a molecular weight of 1023.41 g/mol, XLogP of 18.03, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol is sourced from PubChem (CID 58647271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).