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

C41H24N6 — CID 160701182

IUPAC3,12-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
SMILESc1ccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6cnccc6n6c7cnccc7nc56)c4n(-c4ccccc4)c23)cc1
InChIInChI=1S/C41H24N6/c1-3-9-25(10-4-1)45-33-14-8-7-13-29(33)38-35(45)18-17-28-27-15-16-30-37(39(27)46(40(28)38)26-11-5-2-6-12-26)31-23-42-22-20-34(31)47-36-24-43-21-19-32(36)44-41(30)47/h1-24H
InChIKeyATNSAIOVMHCASP-UHFFFAOYSA-N
MW600.69 g/mol
LogP9.78
Rot. Bonds2

About 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

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 (PubChem CID 160701182) has the molecular formula C41H24N6 and a molecular weight of 600.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,12-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
PubChem CID160701182
Molecular FormulaC41H24N6
Molecular Weight600.69 g/mol
Exact Mass600.21
IUPAC Name3,12-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
SMILESc1ccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6cnccc6n6c7cnccc7nc56)c4n(-c4ccccc4)c23)cc1
InChIInChI=1S/C41H24N6/c1-3-9-25(10-4-1)45-33-14-8-7-13-29(33)38-35(45)18-17-28-27-15-16-30-37(39(27)46(40(28)38)26-11-5-2-6-12-26)31-23-42-22-20-34(31)47-36-24-43-21-19-32(36)44-41(30)47/h1-24H
InChIKeyATNSAIOVMHCASP-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-3,12,22,26,29,33-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 with MolForge

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Related Compounds

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
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
19-phenyl-3,7,10,13,19-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 158405260
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-3,8,22,27,29,33-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
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
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
21-phenyl-3,7,10,12,21-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 160922357
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
5,12-bis(5-phenylpyrido[4,3-b]indol-8-yl)indolo[3,2-c]carbazole;5-(9-phenylcarbazol-3-yl)-12-(5-phenylpyrido[4,3-b]indol-8-yl)indolo[3,2-c]carbazole;5-phenyl-12-(4-pyrido[4,3-b]indol-5-ylphenyl)indolo[3,2-c]carbazole
CID 161358691
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
4,32-diphenyl-4,15,22,32-tetrazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),26,28,30,34-hexadecaene
CID 159338082

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6cnccc6n6c7cnccc7nc56)c4n(-c4ccccc4)c23)cc1.
What is the InChIKey of 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?
The InChIKey is ATNSAIOVMHCASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N6/c1-3-9-25(10-4-1)45-33-14-8-7-13-29(33)38-35(45)18-17-28-27-15-16-30-37(39(27)46(40(28)38)26-11-5-2-6-12-26)31-23-42-22-20-34(31)47-36-24-43-21-19-32(36)44-41(30)47/h1-24H.
What are the key properties of 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?
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 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-3,12,22,26,29,33-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 is sourced from PubChem (CID 160701182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).