15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene

C39H29N5+2 — CID 162230036

IUPAC15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene
SMILESCc1cc(C)[n+]2n1-c1cccc3c1C21c2c4c(cc5c2-n2c6c(cccc6c6ccc[n+]1c62)C5(C)C)Cc1ccccc1N34
InChIInChI=1S/C39H29N5/c1-21-18-22(2)44-39-32-30(15-8-16-31(32)43(21)44)41-29-14-6-5-10-23(29)19-24-20-28-36(33(39)34(24)41)42-35-25(11-7-13-27(35)38(28,3)4)26-12-9-17-40(39)37(26)42/h5-18,20H,19H2,1-4H3/q+2
InChIKeyQPOXESMYNBYVIY-UHFFFAOYSA-N
MW567.70 g/mol
LogP7.02
Rot. Bonds

About 15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene

15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene (PubChem CID 162230036) has the molecular formula C39H29N5+2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene.

Molecular Properties

Compound Name15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene
PubChem CID162230036
Molecular FormulaC39H29N5+2
Molecular Weight567.70 g/mol
Exact Mass567.24
IUPAC Name15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene
SMILESCc1cc(C)[n+]2n1-c1cccc3c1C21c2c4c(cc5c2-n2c6c(cccc6c6ccc[n+]1c62)C5(C)C)Cc1ccccc1N34
InChIInChI=1S/C39H29N5/c1-21-18-22(2)44-39-32-30(15-8-16-31(32)43(21)44)41-29-14-6-5-10-23(29)19-24-20-28-36(33(39)34(24)41)42-35-25(11-7-13-27(35)38(28,3)4)26-12-9-17-40(39)37(26)42/h5-18,20H,19H2,1-4H3/q+2
InChIKeyQPOXESMYNBYVIY-UHFFFAOYSA-N
XLogP7.02
TPSA20.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene with MolForge

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Related Compounds

5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 70886019
4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene
CID 158902812
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
10-[10-(9,9-dimethylacridin-10-yl)anthracen-9-yl]-9,9-dimethylacridine
CID 59399619
3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene
CID 158227116
32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene
CID 160812804
21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene
CID 158470295
22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene
CID 161133220
19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene
CID 159776857
4-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)-2-phenylpyrimidin-4-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 121460910
5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 70893345
5-carbazol-9-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67325809

Frequently Asked Questions

What is the IUPAC name of 15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene?
The IUPAC name of 15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene (CID 162230036) is 15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene.
What is the SMILES notation for 15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene?
The canonical SMILES for 15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene is Cc1cc(C)[n+]2n1-c1cccc3c1C21c2c4c(cc5c2-n2c6c(cccc6c6ccc[n+]1c62)C5(C)C)Cc1ccccc1N34.
What is the InChIKey of 15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene?
The InChIKey is QPOXESMYNBYVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N5/c1-21-18-22(2)44-39-32-30(15-8-16-31(32)43(21)44)41-29-14-6-5-10-23(29)19-24-20-28-36(33(39)34(24)41)42-35-25(11-7-13-27(35)38(28,3)4)26-12-9-17-40(39)37(26)42/h5-18,20H,19H2,1-4H3/q+2.
What are the key properties of 15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene?
15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene has a molecular weight of 567.70 g/mol, XLogP of 7.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15,35,37-tetramethyl-8,28,34-triaza-2,38-diazoniadodecacyclo[27.9.1.116,20.01,18.02,7.06,10.08,17.09,14.019,28.022,27.033,39.034,38]tetraconta-2,4,6,9,11,13,16,18,20(40),22,24,26,29,31,33(39),35,37-heptadecaene is sourced from PubChem (CID 162230036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).