13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline

C129H88N4OS — CID 160566099

About 13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline

13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline (PubChem CID 160566099) has the molecular formula C129H88N4OS and a molecular weight of 1742.22 g/mol. Its IUPAC name is 13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline
• PubChem CID: 160566099
• Molecular Formula: C129H88N4OS
• Molecular Weight: 1742.22 g/mol
• Exact Mass: 1740.67
• IUPAC Name: 13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline
• SMILES: CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2c3ccccc3ccc2n1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2c3ccccc3ccc2n1-c1ccc2oc3ccccc3c2c1.CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2c3ccccc3ccc2n1-c1ccc2sc3ccccc3c2c1
• InChI: InChI=1S/C47H34N2.C41H27NO.C41H27NS/c1-47(2)39-22-12-11-21-38(39)45-43-32(15-13-23-40(43)47)30-42-46(45)44-37-20-10-9-14-31(37)24-29-41(44)49(42)36-27-25-35(26-28-36)48(33-16-5-3-6-17-33)34-18-7-4-8-19-34;2*1-41(2)31-15-7-5-14-29(31)39-37-25(11-9-16-32(37)41)22-34-40(39)38-27-12-4-3-10-24(27)18-20-33(38)42(34)26-19-21-36-30(23-26)28-13-6-8-17-35(28)43-36/h3-30H,1-2H3;2*3-23H,1-2H3
• InChIKey: QZYBMDNFAKJHQZ-UHFFFAOYSA-N
• XLogP: 35.93
• TPSA: 31.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1742.22
LogP ≤ 5	35.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline?

The IUPAC name of 13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline (CID 160566099) is 13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline.

What is the SMILES notation for 13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline?

The canonical SMILES for 13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline is CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2c3ccccc3ccc2n1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2c3ccccc3ccc2n1-c1ccc2oc3ccccc3c2c1.CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2c3ccccc3ccc2n1-c1ccc2sc3ccccc3c2c1.

What is the InChIKey of 13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline?

The InChIKey is QZYBMDNFAKJHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2.C41H27NO.C41H27NS/c1-47(2)39-22-12-11-21-38(39)45-43-32(15-13-23-40(43)47)30-42-46(45)44-37-20-10-9-14-31(37)24-29-41(44)49(42)36-27-25-35(26-28-36)48(33-16-5-3-6-17-33)34-18-7-4-8-19-34;2*1-41(2)31-15-7-5-14-29(31)39-37-25(11-9-16-32(37)41)22-34-40(39)38-27-12-4-3-10-24(27)18-20-33(38)42(34)26-19-21-36-30(23-26)28-13-6-8-17-35(28)43-36/h3-30H,1-2H3;2*3-23H,1-2H3.

What are the key properties of 13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline?

13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline has a molecular weight of 1742.22 g/mol, XLogP of 35.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline is sourced from PubChem (CID 160566099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).