4-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]-1-N,1-N-diphenyl-4-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)benzene-1,4-diamine

C76H58N2O2 — CID 164801630

About 4-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]-1-N,1-N-diphenyl-4-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)benzene-1,4-diamine

4-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]-1-N,1-N-diphenyl-4-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)benzene-1,4-diamine (PubChem CID 164801630) has the molecular formula C76H58N2O2 and a molecular weight of 1031.31 g/mol. Its IUPAC name is 4-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]-1-N,1-N-diphenyl-4-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-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]-1-N,1-N-diphenyl-4-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)benzene-1,4-diamine
• PubChem CID: 164801630
• Molecular Formula: C76H58N2O2
• Molecular Weight: 1031.31 g/mol
• Exact Mass: 1030.45
• IUPAC Name: 4-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]-1-N,1-N-diphenyl-4-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)benzene-1,4-diamine
• SMILES: Cc1ccc(-c2cc3c(c4c2oc2ccccc24)-c2ccc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4c6c(c7oc8ccccc8c7c4-5)-c4ccccc4C6(C)C)cc2C3(C)C)cc1
• InChI: InChI=1S/C76H58N2O2/c1-45-30-32-46(33-31-45)58-44-62-65(67-56-25-15-18-28-63(56)79-72(58)67)54-40-38-51(42-60(54)74(62,2)3)78(50-36-34-49(35-37-50)77(47-20-10-8-11-21-47)48-22-12-9-13-23-48)52-39-41-55-61(43-52)76(6,7)70-66(55)68-57-26-16-19-29-64(57)80-73(68)69-53-24-14-17-27-59(53)75(4,5)71(69)70/h8-44H,1-7H3
• InChIKey: PJHCSMBNLDGAMG-UHFFFAOYSA-N
• XLogP: 21.32
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.31
LogP ≤ 5	21.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-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]-1-N,1-N-diphenyl-4-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)benzene-1,4-diamine (CID 164801630) is 4-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]-1-N,1-N-diphenyl-4-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)benzene-1,4-diamine.

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

The canonical SMILES for 4-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]-1-N,1-N-diphenyl-4-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)benzene-1,4-diamine is Cc1ccc(-c2cc3c(c4c2oc2ccccc24)-c2ccc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4c6c(c7oc8ccccc8c7c4-5)-c4ccccc4C6(C)C)cc2C3(C)C)cc1.

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

The InChIKey is PJHCSMBNLDGAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H58N2O2/c1-45-30-32-46(33-31-45)58-44-62-65(67-56-25-15-18-28-63(56)79-72(58)67)54-40-38-51(42-60(54)74(62,2)3)78(50-36-34-49(35-37-50)77(47-20-10-8-11-21-47)48-22-12-9-13-23-48)52-39-41-55-61(43-52)76(6,7)70-66(55)68-57-26-16-19-29-64(57)80-73(68)69-53-24-14-17-27-59(53)75(4,5)71(69)70/h8-44H,1-7H3.

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

4-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]-1-N,1-N-diphenyl-4-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)benzene-1,4-diamine has a molecular weight of 1031.31 g/mol, XLogP of 21.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-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]-1-N,1-N-diphenyl-4-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)benzene-1,4-diamine is sourced from PubChem (CID 164801630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).