9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene

C64H47N3 — CID 169055845

About 9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene

9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene (PubChem CID 169055845) has the molecular formula C64H47N3 and a molecular weight of 858.10 g/mol. Its IUPAC name is 9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene.

Molecular Properties

• Compound Name: 9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene
• PubChem CID: 169055845
• Molecular Formula: C64H47N3
• Molecular Weight: 858.10 g/mol
• Exact Mass: 857.38
• IUPAC Name: 9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2c(c1)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c31)c1cc2ccccc2c2c3cc4ccccc4cc3n5c12
• InChI: InChI=1S/C64H47N3/c1-63(2,3)40-30-45(39-24-25-55-46(27-39)44-22-14-15-23-54(44)65(55)42-19-8-7-9-20-42)60-51(32-40)52-33-41(64(4,5)6)31-50-48-34-57-47(35-58(48)67(60)61(50)52)49-28-38-18-12-13-21-43(38)59-53-26-36-16-10-11-17-37(36)29-56(53)66(57)62(49)59/h7-35H,1-6H3
• InChIKey: OUDHMLRKAIJSOW-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 13.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.10
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene?

The IUPAC name of 9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene (CID 169055845) is 9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene.

What is the SMILES notation for 9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene?

The canonical SMILES for 9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene is CC(C)(C)c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2c(c1)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c31)c1cc2ccccc2c2c3cc4ccccc4cc3n5c12.

What is the InChIKey of 9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene?

The InChIKey is OUDHMLRKAIJSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47N3/c1-63(2,3)40-30-45(39-24-25-55-46(27-39)44-22-14-15-23-54(44)65(55)42-19-8-7-9-20-42)60-51(32-40)52-33-41(64(4,5)6)31-50-48-34-57-47(35-58(48)67(60)61(50)52)49-28-38-18-12-13-21-43(38)59-53-26-36-16-10-11-17-37(36)29-56(53)66(57)62(49)59/h7-35H,1-6H3.

What are the key properties of 9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene?

9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene has a molecular weight of 858.10 g/mol, XLogP of 17.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[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(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene is sourced from PubChem (CID 169055845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).