5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene

C36H32N4 — CID 145449874

IUPAC5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene
SMILESCC1Cc2ccccc2N(C)c2cc3c(cc21)c1cc2c(cc1n3C)N(c1ccccc1)c1ccccc1N2C
InChIInChI=1S/C36H32N4/c1-23-18-24-12-8-9-15-29(24)37(2)32-21-33-27(19-26(23)32)28-20-35-36(22-34(28)39(33)4)40(25-13-6-5-7-14-25)31-17-11-10-16-30(31)38(35)3/h5-17,19-23H,18H2,1-4H3
InChIKeyUUSNHDVIGJSOTQ-UHFFFAOYSA-N
MW520.68 g/mol
LogP9.31
Rot. Bonds1

About 5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene

5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene (PubChem CID 145449874) has the molecular formula C36H32N4 and a molecular weight of 520.68 g/mol. Its IUPAC name is 5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene.

Molecular Properties

Compound Name5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene
PubChem CID145449874
Molecular FormulaC36H32N4
Molecular Weight520.68 g/mol
Exact Mass520.26
IUPAC Name5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene
SMILESCC1Cc2ccccc2N(C)c2cc3c(cc21)c1cc2c(cc1n3C)N(c1ccccc1)c1ccccc1N2C
InChIInChI=1S/C36H32N4/c1-23-18-24-12-8-9-15-29(24)37(2)32-21-33-27(19-26(23)32)28-20-35-36(22-34(28)39(33)4)40(25-13-6-5-7-14-25)31-17-11-10-16-30(31)38(35)3/h5-17,19-23H,18H2,1-4H3
InChIKeyUUSNHDVIGJSOTQ-UHFFFAOYSA-N
XLogP9.31
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene?
The IUPAC name of 5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene (CID 145449874) is 5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene.
What is the SMILES notation for 5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene?
The canonical SMILES for 5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene is CC1Cc2ccccc2N(C)c2cc3c(cc21)c1cc2c(cc1n3C)N(c1ccccc1)c1ccccc1N2C.
What is the InChIKey of 5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene?
The InChIKey is UUSNHDVIGJSOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4/c1-23-18-24-12-8-9-15-29(24)37(2)32-21-33-27(19-26(23)32)28-20-35-36(22-34(28)39(33)4)40(25-13-6-5-7-14-25)31-17-11-10-16-30(31)38(35)3/h5-17,19-23H,18H2,1-4H3.
What are the key properties of 5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene?
5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene has a molecular weight of 520.68 g/mol, XLogP of 9.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,16,20,28-tetramethyl-12-phenyl-5,12,16,20-tetrazaheptacyclo[15.13.0.02,15.04,13.06,11.019,29.021,26]triaconta-1(30),2,4(13),6,8,10,14,17,19(29),21,23,25-dodecaene is sourced from PubChem (CID 145449874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).