(4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene

C66H66N6 — CID 101169433

IUPAC(4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene
SMILESc1ccc([C@@H]2NCc3ccc(cc3)CN[C@@H](c3ccccc3)[C@H](c3ccccc3)NCc3ccc(cc3)CN[C@@H](c3ccccc3)[C@H](c3ccccc3)NCc3ccc(cc3)CN[C@H]2c2ccccc2)cc1
InChIInChI=1S/C66H66N6/c1-7-19-55(20-8-1)61-62(56-21-9-2-10-22-56)68-44-50-35-37-52(38-36-50)46-70-65(59-27-15-5-16-28-59)66(60-29-17-6-18-30-60)72-48-54-41-39-53(40-42-54)47-71-64(58-25-13-4-14-26-58)63(57-23-11-3-12-24-57)69-45-51-33-31-49(32-34-51)43-67-61/h1-42,61-72H,43-48H2/t61-,62-,63-,64-,65-,66-/m0/s1
InChIKeyYLCRSDUORJNLTJ-SULQXJCYSA-N
MW943.30 g/mol
LogP13.09
Rot. Bonds6

About (4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene

(4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene (PubChem CID 101169433) has the molecular formula C66H66N6 and a molecular weight of 943.30 g/mol. Its IUPAC name is (4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene.

Molecular Properties

Compound Name(4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene
PubChem CID101169433
Molecular FormulaC66H66N6
Molecular Weight943.30 g/mol
Exact Mass942.53
IUPAC Name(4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene
SMILESc1ccc([C@@H]2NCc3ccc(cc3)CN[C@@H](c3ccccc3)[C@H](c3ccccc3)NCc3ccc(cc3)CN[C@@H](c3ccccc3)[C@H](c3ccccc3)NCc3ccc(cc3)CN[C@H]2c2ccccc2)cc1
InChIInChI=1S/C66H66N6/c1-7-19-55(20-8-1)61-62(56-21-9-2-10-22-56)68-44-50-35-37-52(38-36-50)46-70-65(59-27-15-5-16-28-59)66(60-29-17-6-18-30-60)72-48-54-41-39-53(40-42-54)47-71-64(58-25-13-4-14-26-58)63(57-23-11-3-12-24-57)69-45-51-33-31-49(32-34-51)43-67-61/h1-42,61-72H,43-48H2/t61-,62-,63-,64-,65-,66-/m0/s1
InChIKeyYLCRSDUORJNLTJ-SULQXJCYSA-N
XLogP13.09
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.30
LogP ≤ 513.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene?
The IUPAC name of (4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene (CID 101169433) is (4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene.
What is the SMILES notation for (4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene?
The canonical SMILES for (4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene is c1ccc([C@@H]2NCc3ccc(cc3)CN[C@@H](c3ccccc3)[C@H](c3ccccc3)NCc3ccc(cc3)CN[C@@H](c3ccccc3)[C@H](c3ccccc3)NCc3ccc(cc3)CN[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene?
The InChIKey is YLCRSDUORJNLTJ-SULQXJCYSA-N. The full InChI is InChI=1S/C66H66N6/c1-7-19-55(20-8-1)61-62(56-21-9-2-10-22-56)68-44-50-35-37-52(38-36-50)46-70-65(59-27-15-5-16-28-59)66(60-29-17-6-18-30-60)72-48-54-41-39-53(40-42-54)47-71-64(58-25-13-4-14-26-58)63(57-23-11-3-12-24-57)69-45-51-33-31-49(32-34-51)43-67-61/h1-42,61-72H,43-48H2/t61-,62-,63-,64-,65-,66-/m0/s1.
What are the key properties of (4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene?
(4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene has a molecular weight of 943.30 g/mol, XLogP of 13.09, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,14S,15S,24S,25S)-4,5,14,15,24,25-hexakis-phenyl-3,6,13,16,23,26-hexazatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene is sourced from PubChem (CID 101169433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).