6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine

C44H32N2O2 — CID 138651057

About 6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine

6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine (PubChem CID 138651057) has the molecular formula C44H32N2O2 and a molecular weight of 620.75 g/mol. Its IUPAC name is 6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine
• PubChem CID: 138651057
• Molecular Formula: C44H32N2O2
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.25
• IUPAC Name: 6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine
• SMILES: Cc1ccc(N(c2ccccc2)c2ccc3c(c2)oc2cc(N(c4ccccc4)c4ccc(C)cc4)c4oc5ccccc5c4c23)cc1
• InChI: InChI=1S/C44H32N2O2/c1-29-17-21-33(22-18-29)45(31-11-5-3-6-12-31)35-25-26-37-40(27-35)47-41-28-38(44-43(42(37)41)36-15-9-10-16-39(36)48-44)46(32-13-7-4-8-14-32)34-23-19-30(2)20-24-34/h3-28H,1-2H3
• InChIKey: HDSGZNRFGAPVMH-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine (CID 138651057) is 6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine.

What is the SMILES notation for 6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine?

The canonical SMILES for 6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine is Cc1ccc(N(c2ccccc2)c2ccc3c(c2)oc2cc(N(c4ccccc4)c4ccc(C)cc4)c4oc5ccccc5c4c23)cc1.

What is the InChIKey of 6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine?

The InChIKey is HDSGZNRFGAPVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O2/c1-29-17-21-33(22-18-29)45(31-11-5-3-6-12-31)35-25-26-37-40(27-35)47-41-28-38(44-43(42(37)41)36-15-9-10-16-39(36)48-44)46(32-13-7-4-8-14-32)34-23-19-30(2)20-24-34/h3-28H,1-2H3.

What are the key properties of 6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine?

6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine has a molecular weight of 620.75 g/mol, XLogP of 13.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine is sourced from PubChem (CID 138651057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).