3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine

C56H39N3O2 — CID 172504408

About 3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine

3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine (PubChem CID 172504408) has the molecular formula C56H39N3O2 and a molecular weight of 785.95 g/mol. Its IUPAC name is 3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
• PubChem CID: 172504408
• Molecular Formula: C56H39N3O2
• Molecular Weight: 785.95 g/mol
• Exact Mass: 785.30
• IUPAC Name: 3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc3c(ccc4nc(-c5ccc(N(c6cccc(N(c7ccccc7)c7ccccc7)c6)c6ccc7oc8ccccc8c7c6)cc5)oc43)c21
• InChI: InChI=1S/C56H39N3O2/c1-56(2)49-22-11-9-20-43(49)45-29-30-47-46(53(45)56)31-32-50-54(47)61-55(57-50)36-24-26-39(27-25-36)59(42-28-33-52-48(35-42)44-21-10-12-23-51(44)60-52)41-19-13-18-40(34-41)58(37-14-5-3-6-15-37)38-16-7-4-8-17-38/h3-35H,1-2H3
• InChIKey: VYPKCNUXQFEVPU-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 45.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.95
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?

The IUPAC name of 3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine (CID 172504408) is 3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine.

What is the SMILES notation for 3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?

The canonical SMILES for 3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine is CC1(C)c2ccccc2-c2ccc3c(ccc4nc(-c5ccc(N(c6cccc(N(c7ccccc7)c7ccccc7)c6)c6ccc7oc8ccccc8c7c6)cc5)oc43)c21.

What is the InChIKey of 3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?

The InChIKey is VYPKCNUXQFEVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3O2/c1-56(2)49-22-11-9-20-43(49)45-29-30-47-46(53(45)56)31-32-50-54(47)61-55(57-50)36-24-26-39(27-25-36)59(42-28-33-52-48(35-42)44-21-10-12-23-51(44)60-52)41-19-13-18-40(34-41)58(37-14-5-3-6-15-37)38-16-7-4-8-17-38/h3-35H,1-2H3.

What are the key properties of 3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?

3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine has a molecular weight of 785.95 g/mol, XLogP of 15.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 172504408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).