N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine

C104H66N2OS3 — CID 165017896

About N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine

N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine (PubChem CID 165017896) has the molecular formula C104H66N2OS3 and a molecular weight of 1455.89 g/mol. Its IUPAC name is N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine
• PubChem CID: 165017896
• Molecular Formula: C104H66N2OS3
• Molecular Weight: 1455.89 g/mol
• Exact Mass: 1454.43
• IUPAC Name: N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4cc5c6c7c4ccc4sc8cccc(c8c47)-c4cccc(c4-6)C5(C)C)cc3)cc21.c1ccc(-c2cccc(N(c3cccc(-c4cc5sc6cccc7c6c5c5c4ccc4sc6cccc-7c6c45)c3)c3ccc4c(c3)oc3ccccc34)c2)cc1
• InChI: InChI=1S/C52H29NOS2.C52H37NS/c1-2-10-30(11-3-1)31-12-6-14-33(26-31)53(35-22-23-37-36-16-4-5-19-42(36)54-43(37)28-35)34-15-7-13-32(27-34)41-29-47-52-49-39(18-9-21-45(49)56-47)38-17-8-20-44-48(38)51-46(55-44)25-24-40(41)50(51)52;1-51(2)40-17-9-8-14-34(40)35-25-24-33(28-42(35)51)53(31-12-6-5-7-13-31)32-22-20-30(21-23-32)39-29-43-49-46-36(15-10-18-41(46)52(43,3)4)37-16-11-19-44-47(37)50-45(54-44)27-26-38(39)48(49)50/h1-29H;5-29H,1-4H3
• InChIKey: KSFQEESUJGZTNP-UHFFFAOYSA-N
• XLogP: 31.20
• TPSA: 19.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1455.89
LogP ≤ 5	31.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine?

The IUPAC name of N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine (CID 165017896) is N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine.

What is the SMILES notation for N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine?

The canonical SMILES for N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4cc5c6c7c4ccc4sc8cccc(c8c47)-c4cccc(c4-6)C5(C)C)cc3)cc21.c1ccc(-c2cccc(N(c3cccc(-c4cc5sc6cccc7c6c5c5c4ccc4sc6cccc-7c6c45)c3)c3ccc4c(c3)oc3ccccc34)c2)cc1.

What is the InChIKey of N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine?

The InChIKey is KSFQEESUJGZTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29NOS2.C52H37NS/c1-2-10-30(11-3-1)31-12-6-14-33(26-31)53(35-22-23-37-36-16-4-5-19-42(36)54-43(37)28-35)34-15-7-13-32(27-34)41-29-47-52-49-39(18-9-21-45(49)56-47)38-17-8-20-44-48(38)51-46(55-44)25-24-40(41)50(51)52;1-51(2)40-17-9-8-14-34(40)35-25-24-33(28-42(35)51)53(31-12-6-5-7-13-31)32-22-20-30(21-23-32)39-29-43-49-46-36(15-10-18-41(46)52(43,3)4)37-16-11-19-44-47(37)50-45(54-44)27-26-38(39)48(49)50/h1-29H;5-29H,1-4H3.

What are the key properties of N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine?

N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 1455.89 g/mol, XLogP of 31.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 165017896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).