4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene

C60H55N5 — CID 11147259

IUPAC4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene
SMILESCn1cc2cc1C(c1ccccc1)c1cc(n(C)c1)C(c1ccccc1)c1cc(n(C)c1)C(c1ccccc1)c1cc(n(C)c1)C(c1ccccc1)c1cc(cn1C)C2c1ccccc1
InChIInChI=1S/C60H55N5/c1-61-36-46-31-51(61)57(42-23-13-7-14-24-42)48-33-52(62(2)38-48)58(43-25-15-8-16-26-43)49-34-53(63(3)39-49)59(44-27-17-9-18-28-44)50-35-55(65(5)40-50)60(45-29-19-10-20-30-45)54-32-47(37-64(54)4)56(46)41-21-11-6-12-22-41/h6-40,56-60H,1-5H3
InChIKeyACUBRQKLLZOMSB-UHFFFAOYSA-N
MW846.14 g/mol
LogP12.59
Rot. Bonds5

About 4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene

4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene (PubChem CID 11147259) has the molecular formula C60H55N5 and a molecular weight of 846.14 g/mol. Its IUPAC name is 4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene.

Molecular Properties

Compound Name4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene
PubChem CID11147259
Molecular FormulaC60H55N5
Molecular Weight846.14 g/mol
Exact Mass845.45
IUPAC Name4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene
SMILESCn1cc2cc1C(c1ccccc1)c1cc(n(C)c1)C(c1ccccc1)c1cc(n(C)c1)C(c1ccccc1)c1cc(n(C)c1)C(c1ccccc1)c1cc(cn1C)C2c1ccccc1
InChIInChI=1S/C60H55N5/c1-61-36-46-31-51(61)57(42-23-13-7-14-24-42)48-33-52(62(2)38-48)58(43-25-15-8-16-26-43)49-34-53(63(3)39-49)59(44-27-17-9-18-28-44)50-35-55(65(5)40-50)60(45-29-19-10-20-30-45)54-32-47(37-64(54)4)56(46)41-21-11-6-12-22-41/h6-40,56-60H,1-5H3
InChIKeyACUBRQKLLZOMSB-UHFFFAOYSA-N
XLogP12.59
TPSA24.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.14
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene?
The IUPAC name of 4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene (CID 11147259) is 4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene.
What is the SMILES notation for 4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene?
The canonical SMILES for 4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene is Cn1cc2cc1C(c1ccccc1)c1cc(n(C)c1)C(c1ccccc1)c1cc(n(C)c1)C(c1ccccc1)c1cc(n(C)c1)C(c1ccccc1)c1cc(cn1C)C2c1ccccc1.
What is the InChIKey of 4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene?
The InChIKey is ACUBRQKLLZOMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55N5/c1-61-36-46-31-51(61)57(42-23-13-7-14-24-42)48-33-52(62(2)38-48)58(43-25-15-8-16-26-43)49-34-53(63(3)39-49)59(44-27-17-9-18-28-44)50-35-55(65(5)40-50)60(45-29-19-10-20-30-45)54-32-47(37-64(54)4)56(46)41-21-11-6-12-22-41/h6-40,56-60H,1-5H3.
What are the key properties of 4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene?
4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene has a molecular weight of 846.14 g/mol, XLogP of 12.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14,19,25-pentamethyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene is sourced from PubChem (CID 11147259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).