5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene

C42H32N2 — CID 58142528

IUPAC5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
SMILESCC1(C)c2cccnc2-c2ccc3c(-c4ccccc4)c4c5c(ccc4c(-c4ccccc4)c3c21)-c1ncccc1C5(C)C
InChIInChI=1S/C42H32N2/c1-41(2)31-17-11-23-43-39(31)29-21-19-27-34(26-15-9-6-10-16-26)36-28(33(35(27)37(29)41)25-13-7-5-8-14-25)20-22-30-38(36)42(3,4)32-18-12-24-44-40(30)32/h5-24H,1-4H3
InChIKeyNYIRBZBADSHIDC-UHFFFAOYSA-N
MW564.73 g/mol
LogP10.73
Rot. Bonds2

About 5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene

5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene (PubChem CID 58142528) has the molecular formula C42H32N2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene.

Molecular Properties

Compound Name5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
PubChem CID58142528
Molecular FormulaC42H32N2
Molecular Weight564.73 g/mol
Exact Mass564.26
IUPAC Name5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
SMILESCC1(C)c2cccnc2-c2ccc3c(-c4ccccc4)c4c5c(ccc4c(-c4ccccc4)c3c21)-c1ncccc1C5(C)C
InChIInChI=1S/C42H32N2/c1-41(2)31-17-11-23-43-39(31)29-21-19-27-34(26-15-9-6-10-16-26)36-28(33(35(27)37(29)41)25-13-7-5-8-14-25)20-22-30-38(36)42(3,4)32-18-12-24-44-40(30)32/h5-24H,1-4H3
InChIKeyNYIRBZBADSHIDC-UHFFFAOYSA-N
XLogP10.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene?
The IUPAC name of 5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene (CID 58142528) is 5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene.
What is the SMILES notation for 5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene?
The canonical SMILES for 5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene is CC1(C)c2cccnc2-c2ccc3c(-c4ccccc4)c4c5c(ccc4c(-c4ccccc4)c3c21)-c1ncccc1C5(C)C.
What is the InChIKey of 5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene?
The InChIKey is NYIRBZBADSHIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2/c1-41(2)31-17-11-23-43-39(31)29-21-19-27-34(26-15-9-6-10-16-26)36-28(33(35(27)37(29)41)25-13-7-5-8-14-25)20-22-30-38(36)42(3,4)32-18-12-24-44-40(30)32/h5-24H,1-4H3.
What are the key properties of 5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene?
5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene has a molecular weight of 564.73 g/mol, XLogP of 10.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,19,19-tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene is sourced from PubChem (CID 58142528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).