3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene

C41H24N6 — CID 158502077

IUPAC3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
SMILESc1ccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6cnccc6n6c7cccnc7nc56)c4n(-c4ccccc4)c23)cc1
InChIInChI=1S/C41H24N6/c1-3-10-25(11-4-1)45-32-15-8-7-14-29(32)37-34(45)20-19-28-27-17-18-30-36(38(27)46(39(28)37)26-12-5-2-6-13-26)31-24-42-23-21-33(31)47-35-16-9-22-43-40(35)44-41(30)47/h1-24H
InChIKeyOZACHUXNJQDTKS-UHFFFAOYSA-N
MW600.69 g/mol
LogP9.78
Rot. Bonds2

About 3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene

3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene (PubChem CID 158502077) has the molecular formula C41H24N6 and a molecular weight of 600.69 g/mol. Its IUPAC name is 3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene.

Molecular Properties

Compound Name3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
PubChem CID158502077
Molecular FormulaC41H24N6
Molecular Weight600.69 g/mol
Exact Mass600.21
IUPAC Name3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
SMILESc1ccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6cnccc6n6c7cccnc7nc56)c4n(-c4ccccc4)c23)cc1
InChIInChI=1S/C41H24N6/c1-3-10-25(11-4-1)45-32-15-8-7-14-29(32)37-34(45)20-19-28-27-17-18-30-36(38(27)46(39(28)37)26-12-5-2-6-13-26)31-24-42-23-21-33(31)47-35-16-9-22-43-40(35)44-41(30)47/h1-24H
InChIKeyOZACHUXNJQDTKS-UHFFFAOYSA-N
XLogP9.78
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene with MolForge

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Related Compounds

3,12-diphenyl-3,12,22,26,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 160701182
21-phenyl-3,5,10,14,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene
CID 159914095
7,16-diphenyl-7,16,22,24,29,32-hexazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 160547311
19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 161259395
3,8-diphenyl-3,8,22,27,29,33-hexazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 158224088
7,16-diphenyl-7,16,22,24,29,34-hexazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 157071850
25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene
CID 162205023
19-phenyl-3,5,10,15,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene
CID 160711292
13,16-diphenyl-13,16,22,29,33-pentazanonacyclo[18.15.0.02,17.03,15.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6(14),7,9,11,18,21,23,25,27,30(35),31,33-hexadecaene
CID 158739684
3,8-diphenyl-3,8,22,26,29,34-hexazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 160557227
22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene
CID 163498702
7,16-diphenyl-7,16,22,26,29,32-hexazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 158053067

Frequently Asked Questions

What is the IUPAC name of 3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene?
The IUPAC name of 3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene (CID 158502077) is 3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene.
What is the SMILES notation for 3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene?
The canonical SMILES for 3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene is c1ccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6cnccc6n6c7cccnc7nc56)c4n(-c4ccccc4)c23)cc1.
What is the InChIKey of 3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene?
The InChIKey is OZACHUXNJQDTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N6/c1-3-10-25(11-4-1)45-32-15-8-7-14-29(32)37-34(45)20-19-28-27-17-18-30-36(38(27)46(39(28)37)26-12-5-2-6-13-26)31-24-42-23-21-33(31)47-35-16-9-22-43-40(35)44-41(30)47/h1-24H.
What are the key properties of 3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene?
3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene has a molecular weight of 600.69 g/mol, XLogP of 9.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene is sourced from PubChem (CID 158502077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).