4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

C72H50N2O3 — CID 90263154

About 4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (PubChem CID 90263154) has the molecular formula C72H50N2O3 and a molecular weight of 991.20 g/mol. Its IUPAC name is 4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.

Molecular Properties

• Compound Name: 4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
• PubChem CID: 90263154
• Molecular Formula: C72H50N2O3
• Molecular Weight: 991.20 g/mol
• Exact Mass: 990.38
• IUPAC Name: 4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
• SMILES: Cc1ccc(C)c(N(c2cc3c4cc(N(c5cc(C)ccc5C)c5cccc6c5oc5c(-c7ccccc7)cccc56)c5ccccc5c4oc3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4)cccc23)c1
• InChI: InChI=1S/C72H50N2O3/c1-43-35-37-45(3)63(39-43)73(61-33-17-31-57-55-29-15-27-49(67(55)76-71(57)61)47-19-7-5-8-20-47)65-41-59-60-42-66(52-24-12-14-26-54(52)70(60)75-69(59)53-25-13-11-23-51(53)65)74(64-40-44(2)36-38-46(64)4)62-34-18-32-58-56-30-16-28-50(68(56)77-72(58)62)48-21-9-6-10-22-48/h5-42H,1-4H3
• InChIKey: FGALXWCORLEKIZ-UHFFFAOYSA-N
• XLogP: 21.20
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.20
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

The IUPAC name of 4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (CID 90263154) is 4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.

What is the SMILES notation for 4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

The canonical SMILES for 4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is Cc1ccc(C)c(N(c2cc3c4cc(N(c5cc(C)ccc5C)c5cccc6c5oc5c(-c7ccccc7)cccc56)c5ccccc5c4oc3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4)cccc23)c1.

What is the InChIKey of 4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

The InChIKey is FGALXWCORLEKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50N2O3/c1-43-35-37-45(3)63(39-43)73(61-33-17-31-57-55-29-15-27-49(67(55)76-71(57)61)47-19-7-5-8-20-47)65-41-59-60-42-66(52-24-12-14-26-54(52)70(60)75-69(59)53-25-13-11-23-51(53)65)74(64-40-44(2)36-38-46(64)4)62-34-18-32-58-56-30-16-28-50(68(56)77-72(58)62)48-21-9-6-10-22-48/h5-42H,1-4H3.

What are the key properties of 4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine has a molecular weight of 991.20 g/mol, XLogP of 21.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is sourced from PubChem (CID 90263154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).