8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene

About 8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene

8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene (PubChem CID 158247601) has the molecular formula C40H28N4+2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene.

Molecular Properties

Compound Name	8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene
PubChem CID	158247601
Molecular Formula	C40H28N4+2
Molecular Weight	564.69 g/mol
Exact Mass	564.23
IUPAC Name	8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene
SMILES	c1ccc(-c2ccc3c4c2C2CCCC2C42[n+]4cccc5c6ccccc6n(c54)-c4ccc5c6ccccc6n-3c5[n+]42)cc1
InChI	InChI=1S/C40H28N4/c1-2-10-24(11-3-1)25-19-21-34-37-36(25)30-14-8-16-31(30)40(37)41-23-9-15-28-26-12-5-7-18-33(26)43(38(28)41)35-22-20-29-27-13-4-6-17-32(27)42(34)39(29)44(35)40/h1-7,9-13,15,17-23,30-31H,8,14,16H2/q+2
InChIKey	XHDMFBPEJPEONH-UHFFFAOYSA-N
XLogP	7.90
TPSA	17.62 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene?

The IUPAC name of 8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene (CID 158247601) is 8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene.

What is the SMILES notation for 8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene?

The canonical SMILES for 8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene is c1ccc(-c2ccc3c4c2C2CCCC2C42[n+]4cccc5c6ccccc6n(c54)-c4ccc5c6ccccc6n-3c5[n+]42)cc1.

What is the InChIKey of 8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene?

The InChIKey is XHDMFBPEJPEONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4/c1-2-10-24(11-3-1)25-19-21-34-37-36(25)30-14-8-16-31(30)40(37)41-23-9-15-28-26-12-5-7-18-33(26)43(38(28)41)35-22-20-29-27-13-4-6-17-32(27)42(34)39(29)44(35)40/h1-7,9-13,15,17-23,30-31H,8,14,16H2/q+2.

What are the key properties of 8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene?

8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene has a molecular weight of 564.69 g/mol, XLogP of 7.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene is sourced from PubChem (CID 158247601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).