16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene]

C88H48N4 — CID 139323366

About 16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene]

16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene] (PubChem CID 139323366) has the molecular formula C88H48N4 and a molecular weight of 1161.38 g/mol. Its IUPAC name is 16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene].

Molecular Properties

• Compound Name: 16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene]
• PubChem CID: 139323366
• Molecular Formula: C88H48N4
• Molecular Weight: 1161.38 g/mol
• Exact Mass: 1160.39
• IUPAC Name: 16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene]
• SMILES: CC1(C)c2cc3c4cccc5c6ccccc6n(c3cc2-c2cc3c(cc21)c1ccc(-c2ccc6c7cc8c(cc7n7c9ccccc9c2c67)-c2cc6c(cc2C82c7ccccc7-c7ccccc72)c2cccc7c8ccccc8n6c72)c2c6ccccc6n3c12)c54
• InChI: InChI=1S/C88H48N4/c1-87(2)69-37-63-53-25-15-23-51-47-19-5-11-29-73(47)89(83(51)53)77(63)41-59(69)60-42-79-64(38-70(60)87)55-35-33-49(81-57-21-7-13-31-75(57)91(79)85(55)81)50-34-36-56-66-40-72-62(44-80(66)92-76-32-14-8-22-58(76)82(50)86(56)92)61-43-78-65(54-26-16-24-52-48-20-6-12-30-74(48)90(78)84(52)54)39-71(61)88(72)67-27-9-3-17-45(67)46-18-4-10-28-68(46)88/h3-44H,1-2H3
• InChIKey: HOYGSVIJIADBRE-UHFFFAOYSA-N
• XLogP: 22.60
• TPSA: 17.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.38
LogP ≤ 5	22.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene]?

The IUPAC name of 16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene] (CID 139323366) is 16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene].

What is the SMILES notation for 16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene]?

The canonical SMILES for 16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene] is CC1(C)c2cc3c4cccc5c6ccccc6n(c3cc2-c2cc3c(cc21)c1ccc(-c2ccc6c7cc8c(cc7n7c9ccccc9c2c67)-c2cc6c(cc2C82c7ccccc7-c7ccccc72)c2cccc7c8ccccc8n6c72)c2c6ccccc6n3c12)c54.

What is the InChIKey of 16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene]?

The InChIKey is HOYGSVIJIADBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H48N4/c1-87(2)69-37-63-53-25-15-23-51-47-19-5-11-29-73(47)89(83(51)53)77(63)41-59(69)60-42-79-64(38-70(60)87)55-35-33-49(81-57-21-7-13-31-75(57)91(79)85(55)81)50-34-36-56-66-40-72-62(44-80(66)92-76-32-14-8-22-58(76)82(50)86(56)92)61-43-78-65(54-26-16-24-52-48-20-6-12-30-74(48)90(78)84(52)54)39-71(61)88(72)67-27-9-3-17-45(67)46-18-4-10-28-68(46)88/h3-44H,1-2H3.

What are the key properties of 16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene]?

16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene] has a molecular weight of 1161.38 g/mol, XLogP of 22.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(23,23-dimethyl-1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaen-16-yl)spiro[1,8-diazaundecacyclo[25.10.1.18,15.02,26.04,24.05,22.07,20.09,14.031,38.032,37.019,39]nonatriaconta-2,4(24),5(22),6,9,11,13,15,17,19(39),20,25,27,29,31(38),32,34,36-octadecaene-23,9'-fluorene] is sourced from PubChem (CID 139323366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).