N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine

C94H69NO4 — CID 146432341

About N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine

N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine (PubChem CID 146432341) has the molecular formula C94H69NO4 and a molecular weight of 1276.59 g/mol. Its IUPAC name is N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine.

Molecular Properties

• Compound Name: N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine
• PubChem CID: 146432341
• Molecular Formula: C94H69NO4
• Molecular Weight: 1276.59 g/mol
• Exact Mass: 1275.52
• IUPAC Name: N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine
• SMILES: CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3c-4c4c(c5c3C(C)(C)c3ccccc3-5)COc3ccccc3-4)c3ccc4c(c3)C(C)(C)c3c5c(c6c(oc7ccccc76)c3-4)-c3ccccc3C5(C)C)ccc2-c2c1cc(-c1ccc3c(c1)oc1ccccc13)c1oc3ccccc3c21
• InChI: InChI=1S/C94H69NO4/c1-90(2)67-44-50(36-40-57(67)78-70(90)47-63(88-81(78)61-27-15-21-33-73(61)98-88)49-35-39-54-53-23-13-20-32-72(53)97-75(54)43-49)95(52-38-42-59-69(46-52)94(9,10)87-83(59)89-82(62-28-16-22-34-74(62)99-89)80-56-25-12-18-30-66(56)92(5,6)86(80)87)51-37-41-58-68(45-51)93(7,8)85-79(58)76-60-26-14-19-31-71(60)96-48-64(76)77-55-24-11-17-29-65(55)91(3,4)84(77)85/h11-47H,48H2,1-10H3
• InChIKey: QQNNIMSOCMPYTC-UHFFFAOYSA-N
• XLogP: 25.61
• TPSA: 51.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1276.59
LogP ≤ 5	25.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine?

The IUPAC name of N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine (CID 146432341) is N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine.

What is the SMILES notation for N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine?

The canonical SMILES for N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine is CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3c-4c4c(c5c3C(C)(C)c3ccccc3-5)COc3ccccc3-4)c3ccc4c(c3)C(C)(C)c3c5c(c6c(oc7ccccc76)c3-4)-c3ccccc3C5(C)C)ccc2-c2c1cc(-c1ccc3c(c1)oc1ccccc13)c1oc3ccccc3c21.

What is the InChIKey of N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine?

The InChIKey is QQNNIMSOCMPYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H69NO4/c1-90(2)67-44-50(36-40-57(67)78-70(90)47-63(88-81(78)61-27-15-21-33-73(61)98-88)49-35-39-54-53-23-13-20-32-72(53)97-75(54)43-49)95(52-38-42-59-69(46-52)94(9,10)87-83(59)89-82(62-28-16-22-34-74(62)99-89)80-56-25-12-18-30-66(56)92(5,6)86(80)87)51-37-41-58-68(45-51)93(7,8)85-79(58)76-60-26-14-19-31-71(60)96-48-64(76)77-55-24-11-17-29-65(55)91(3,4)84(77)85/h11-47H,48H2,1-10H3.

What are the key properties of N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine?

N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine has a molecular weight of 1276.59 g/mol, XLogP of 25.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(11-dibenzofuran-3-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9,9,12,12-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-27-oxaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1,3,5,7,10,13(18),14,16,19,21,23,25-dodecaen-15-amine is sourced from PubChem (CID 146432341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).