9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene

C63H46N4 — CID 169057053

About 9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene

9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene (PubChem CID 169057053) has the molecular formula C63H46N4 and a molecular weight of 859.09 g/mol. Its IUPAC name is 9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene.

Molecular Properties

• Compound Name: 9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene
• PubChem CID: 169057053
• Molecular Formula: C63H46N4
• Molecular Weight: 859.09 g/mol
• Exact Mass: 858.37
• IUPAC Name: 9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c4nc5c(cc4n2c13)c1cc2ccccc2c2c3cc4ccccc4c(-c4ccc6c(c4)c4ccccc4n6-c4ccccc4)c3n5c12
• InChI: InChI=1S/C63H46N4/c1-62(2,3)38-25-27-53-45(31-38)47-32-39(63(4,5)6)33-50-57-54(66(53)58(47)50)34-48-46-28-35-16-11-13-21-42(35)56-49-29-36-17-10-12-20-41(36)55(60(49)67(59(46)56)61(48)64-57)37-24-26-52-44(30-37)43-22-14-15-23-51(43)65(52)40-18-8-7-9-19-40/h7-34H,1-6H3
• InChIKey: GJSJPWOLAKSSCI-UHFFFAOYSA-N
• XLogP: 17.05
• TPSA: 26.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.09
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene?

The IUPAC name of 9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene (CID 169057053) is 9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene.

What is the SMILES notation for 9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene?

The canonical SMILES for 9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c4nc5c(cc4n2c13)c1cc2ccccc2c2c3cc4ccccc4c(-c4ccc6c(c4)c4ccccc4n6-c4ccccc4)c3n5c12.

What is the InChIKey of 9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene?

The InChIKey is GJSJPWOLAKSSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H46N4/c1-62(2,3)38-25-27-53-45(31-38)47-32-39(63(4,5)6)33-50-57-54(66(53)58(47)50)34-48-46-28-35-16-11-13-21-42(35)56-49-29-36-17-10-12-20-41(36)55(60(49)67(59(46)56)61(48)64-57)37-24-26-52-44(30-37)43-22-14-15-23-51(43)65(52)40-18-8-7-9-19-40/h7-34H,1-6H3.

What are the key properties of 9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene?

9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene has a molecular weight of 859.09 g/mol, XLogP of 17.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14-ditert-butyl-22-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaene is sourced from PubChem (CID 169057053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).