5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene

C46H40N2 — CID 58489835

IUPAC5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene
SMILESCc1c(C)c2cc3c(cc2c2cc4c(cc12)N(c1ccccc1)c1ccccc1C4(C)C)C(C)(C)c1ccccc1N3c1ccccc1
InChIInChI=1S/C46H40N2/c1-29-30(2)34-28-44-40(46(5,6)38-22-14-16-24-42(38)48(44)32-19-11-8-12-20-32)26-36(34)35-25-39-43(27-33(29)35)47(31-17-9-7-10-18-31)41-23-15-13-21-37(41)45(39,3)4/h7-28H,1-6H3
InChIKeyWGFLCXOKGYKXNC-UHFFFAOYSA-N
MW620.84 g/mol
LogP12.83
Rot. Bonds2

About 5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene

5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene (PubChem CID 58489835) has the molecular formula C46H40N2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene.

Molecular Properties

Compound Name5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene
PubChem CID58489835
Molecular FormulaC46H40N2
Molecular Weight620.84 g/mol
Exact Mass620.32
IUPAC Name5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene
SMILESCc1c(C)c2cc3c(cc2c2cc4c(cc12)N(c1ccccc1)c1ccccc1C4(C)C)C(C)(C)c1ccccc1N3c1ccccc1
InChIInChI=1S/C46H40N2/c1-29-30(2)34-28-44-40(46(5,6)38-22-14-16-24-42(38)48(44)32-19-11-8-12-20-32)26-36(34)35-25-39-43(27-33(29)35)47(31-17-9-7-10-18-31)41-23-15-13-21-37(41)45(39,3)4/h7-28H,1-6H3
InChIKeyWGFLCXOKGYKXNC-UHFFFAOYSA-N
XLogP12.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene with MolForge

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Related Compounds

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CID 58489784
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CID 66805110
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CID 118443210
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18-(9,9-dimethyl-10-phenylacridin-2-yl)-10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118227857
3,3-dimethyl-1-phenylindole-2-thione
CID 14113261
4-(9,9-dimethyl-10-phenylacridin-3-yl)-N,N-diphenylaniline
CID 121258967
10-[3-(9,9-dimethylacridin-10-yl)-5-phenylphenyl]-9,9-dimethylacridine
CID 59399603
17-carbazol-9-yl-30,30-dimethyl-23-phenyl-23-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14(19),15,17,20,22(31),24,26,28-pentadecaene
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21,21-dimethyl-14-phenylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one
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Frequently Asked Questions

What is the IUPAC name of 5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene?
The IUPAC name of 5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene (CID 58489835) is 5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene.
What is the SMILES notation for 5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene?
The canonical SMILES for 5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene is Cc1c(C)c2cc3c(cc2c2cc4c(cc12)N(c1ccccc1)c1ccccc1C4(C)C)C(C)(C)c1ccccc1N3c1ccccc1.
What is the InChIKey of 5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene?
The InChIKey is WGFLCXOKGYKXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2/c1-29-30(2)34-28-44-40(46(5,6)38-22-14-16-24-42(38)48(44)32-19-11-8-12-20-32)26-36(34)35-25-39-43(27-33(29)35)47(31-17-9-7-10-18-31)41-23-15-13-21-37(41)45(39,3)4/h7-28H,1-6H3.
What are the key properties of 5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene?
5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene has a molecular weight of 620.84 g/mol, XLogP of 12.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene is sourced from PubChem (CID 58489835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).