N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine

C64H49NO2 — CID 164801448

About N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine

N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine (PubChem CID 164801448) has the molecular formula C64H49NO2 and a molecular weight of 864.10 g/mol. Its IUPAC name is N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine.

Molecular Properties

• Compound Name: N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
• PubChem CID: 164801448
• Molecular Formula: C64H49NO2
• Molecular Weight: 864.10 g/mol
• Exact Mass: 863.38
• IUPAC Name: N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
• SMILES: Cc1ccc(-c2cc3c(c4c2oc2ccccc24)-c2ccc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4c6c(c7oc8ccccc8c7c4-5)-c4ccccc4C6(C)C)cc2C3(C)C)cc1
• InChI: InChI=1S/C64H49NO2/c1-36-25-27-37(28-26-36)46-35-50-53(55-44-20-12-15-23-51(44)66-60(46)55)42-31-29-39(33-48(42)62(50,2)3)65(38-17-9-8-10-18-38)40-30-32-43-49(34-40)64(6,7)58-54(43)56-45-21-13-16-24-52(45)67-61(56)57-41-19-11-14-22-47(41)63(4,5)59(57)58/h8-35H,1-7H3
• InChIKey: DOKKFZJPLXAZLC-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.10
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

The IUPAC name of N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine (CID 164801448) is N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine.

What is the SMILES notation for N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

The canonical SMILES for N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine is Cc1ccc(-c2cc3c(c4c2oc2ccccc24)-c2ccc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4c6c(c7oc8ccccc8c7c4-5)-c4ccccc4C6(C)C)cc2C3(C)C)cc1.

What is the InChIKey of N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

The InChIKey is DOKKFZJPLXAZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H49NO2/c1-36-25-27-37(28-26-36)46-35-50-53(55-44-20-12-15-23-51(44)66-60(46)55)42-31-29-39(33-48(42)62(50,2)3)65(38-17-9-8-10-18-38)40-30-32-43-49(34-40)64(6,7)58-54(43)56-45-21-13-16-24-52(45)67-61(56)57-41-19-11-14-22-47(41)63(4,5)59(57)58/h8-35H,1-7H3.

What are the key properties of N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine has a molecular weight of 864.10 g/mol, XLogP of 17.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[14,14-dimethyl-11-(4-methylphenyl)-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]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 164801448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).