25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline

C135H90N4OS — CID 163512186

About 25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline

25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline (PubChem CID 163512186) has the molecular formula C135H90N4OS and a molecular weight of 1816.30 g/mol. Its IUPAC name is 25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline
• PubChem CID: 163512186
• Molecular Formula: C135H90N4OS
• Molecular Weight: 1816.30 g/mol
• Exact Mass: 1814.68
• IUPAC Name: 25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline
• SMILES: CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1ccc(N(c4ccccc4)c4ccccc4)cc1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1cccc(-c4cccc5oc6ccccc6c45)c1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1cccc(-c4cccc5sc6ccccc6c45)c1)c23
• InChI: InChI=1S/C45H32N2.C45H29NO.C45H29NS/c1-45(2)37-21-11-19-35-33-17-9-10-18-34(33)36-20-12-22-39-42(36)44-40(28-27-38(45)43(44)41(35)37)47(39)32-25-23-31(24-26-32)46(29-13-5-3-6-14-29)30-15-7-4-8-16-30;2*1-45(2)34-19-8-17-31-29-13-3-4-14-30(29)32-18-9-20-36-42(32)44-37(24-23-35(45)43(44)41(31)34)46(36)27-12-7-11-26(25-27)28-16-10-22-39-40(28)33-15-5-6-21-38(33)47-39/h3-28H,1-2H3;2*3-25H,1-2H3/b35-33-,36-34-;2*31-29-,32-30-
• InChIKey: DDPKJKMYRYVXPF-NVERGFSSSA-N
• XLogP: 37.72
• TPSA: 31.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1816.30
LogP ≤ 5	37.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline?

The IUPAC name of 25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline (CID 163512186) is 25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline.

What is the SMILES notation for 25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline?

The canonical SMILES for 25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline is CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1ccc(N(c4ccccc4)c4ccccc4)cc1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1cccc(-c4cccc5oc6ccccc6c45)c1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1cccc(-c4cccc5sc6ccccc6c45)c1)c23.

What is the InChIKey of 25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline?

The InChIKey is DDPKJKMYRYVXPF-NVERGFSSSA-N. The full InChI is InChI=1S/C45H32N2.C45H29NO.C45H29NS/c1-45(2)37-21-11-19-35-33-17-9-10-18-34(33)36-20-12-22-39-42(36)44-40(28-27-38(45)43(44)41(35)37)47(39)32-25-23-31(24-26-32)46(29-13-5-3-6-14-29)30-15-7-4-8-16-30;2*1-45(2)34-19-8-17-31-29-13-3-4-14-30(29)32-18-9-20-36-42(32)44-37(24-23-35(45)43(44)41(31)34)46(36)27-12-7-11-26(25-27)28-16-10-22-39-40(28)33-15-5-6-21-38(33)47-39/h3-28H,1-2H3;2*3-25H,1-2H3/b35-33-,36-34-;2*31-29-,32-30-.

What are the key properties of 25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline?

25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline has a molecular weight of 1816.30 g/mol, XLogP of 37.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(3-dibenzofuran-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-1-ylphenyl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;4-(26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-N,N-diphenylaniline is sourced from PubChem (CID 163512186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).