9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene

C58H48N4 — CID 171402869

IUPAC9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene
SMILESc1ccc(-c2cccc(-c3ccccc3)c2-n2c3ccccc3c3c4c5c6c(ncc5n5c7cnc8c(c7c(cc32)c45)C2CC3CC(CC8C3)C2)C2CC3CC(C2)CC6C3)cc1
InChIInChI=1S/C58H48N4/c1-3-10-35(11-4-1)41-15-9-16-42(36-12-5-2-6-13-36)57(41)61-45-17-8-7-14-43(45)51-46(61)28-44-52-47(29-59-55-39-24-31-18-32(25-39)21-37(20-31)49(52)55)62-48-30-60-56-40-26-33-19-34(27-40)23-38(22-33)50(56)53(48)54(51)58(44)62/h1-17,28-34,37-40H,18-27H2
InChIKeyBYQQWMOZCNUIBH-UHFFFAOYSA-N
MW801.05 g/mol
LogP14.84
Rot. Bonds3

About 9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene

9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene (PubChem CID 171402869) has the molecular formula C58H48N4 and a molecular weight of 801.05 g/mol. Its IUPAC name is 9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene.

Molecular Properties

Compound Name9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene
PubChem CID171402869
Molecular FormulaC58H48N4
Molecular Weight801.05 g/mol
Exact Mass800.39
IUPAC Name9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene
SMILESc1ccc(-c2cccc(-c3ccccc3)c2-n2c3ccccc3c3c4c5c6c(ncc5n5c7cnc8c(c7c(cc32)c45)C2CC3CC(CC8C3)C2)C2CC3CC(C2)CC6C3)cc1
InChIInChI=1S/C58H48N4/c1-3-10-35(11-4-1)41-15-9-16-42(36-12-5-2-6-13-36)57(41)61-45-17-8-7-14-43(45)51-46(61)28-44-52-47(29-59-55-39-24-31-18-32(25-39)21-37(20-31)49(52)55)62-48-30-60-56-40-26-33-19-34(27-40)23-38(22-33)50(56)53(48)54(51)58(44)62/h1-17,28-34,37-40H,18-27H2
InChIKeyBYQQWMOZCNUIBH-UHFFFAOYSA-N
XLogP14.84
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.05
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene with MolForge

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Related Compounds

22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile
CID 164528787
spiro[23,26,29-triazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.04,9.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),4,6,8,11,13,22,24,27,29,38-dodecaene-3,9'-fluorene]
CID 171402784
36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene
CID 164528180
17-(1,4,30-triazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20,29,31-nonaen-17-yl)-1,4,30-triazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20,29,31-nonaene
CID 171402978
10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one
CID 171402724
33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione
CID 171402759
31,31-dimethyl-12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene
CID 171402792
6-(2,4,6-triphenylphenyl)-19,22-diazadodecacyclo[25.6.6.14,22.111,15.113,17.02,26.03,23.09,21.010,18.028,33.034,39.08,40]dotetraconta-2(26),3(23),4(40),5,7,9,18,20,24,28,30,32,34,36,38-pentadecaene-25-carbonitrile
CID 164528657
17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene
CID 171402774
18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene
CID 171402855
17-(9,9-dimethylfluoren-4-yl)-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15(34),16,18,20,30,32-nonaene
CID 167116406
17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene
CID 164528184

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene?
The IUPAC name of 9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene (CID 171402869) is 9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene.
What is the SMILES notation for 9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene?
The canonical SMILES for 9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene is c1ccc(-c2cccc(-c3ccccc3)c2-n2c3ccccc3c3c4c5c6c(ncc5n5c7cnc8c(c7c(cc32)c45)C2CC3CC(CC8C3)C2)C2CC3CC(C2)CC6C3)cc1.
What is the InChIKey of 9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene?
The InChIKey is BYQQWMOZCNUIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N4/c1-3-10-35(11-4-1)41-15-9-16-42(36-12-5-2-6-13-36)57(41)61-45-17-8-7-14-43(45)51-46(61)28-44-52-47(29-59-55-39-24-31-18-32(25-39)21-37(20-31)49(52)55)62-48-30-60-56-40-26-33-19-34(27-40)23-38(22-33)50(56)53(48)54(51)58(44)62/h1-17,28-34,37-40H,18-27H2.
What are the key properties of 9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene?
9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene has a molecular weight of 801.05 g/mol, XLogP of 14.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene is sourced from PubChem (CID 171402869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).