12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine

C85H56N2O4 — CID 156554724

About 12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine

12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine (PubChem CID 156554724) has the molecular formula C85H56N2O4 and a molecular weight of 1169.39 g/mol. Its IUPAC name is 12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine.

Molecular Properties

• Compound Name: 12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine
• PubChem CID: 156554724
• Molecular Formula: C85H56N2O4
• Molecular Weight: 1169.39 g/mol
• Exact Mass: 1168.42
• IUPAC Name: 12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine
• SMILES: C1=CCCC(N(c2cccc3c2oc2c(-c4ccccc4)cccc23)C2CC3=C(c4c2oc2ccccc42)c2c(cc(N(c4ccccc4)c4cccc5c4oc4c(-c6ccccc6)cccc45)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)=C1
• InChI: InChI=1S/C85H56N2O4/c1-7-27-53(28-8-1)59-41-23-43-61-63-45-25-47-69(81(63)90-79(59)61)86(57-35-15-5-16-36-57)71-51-68-78(84-75(71)65-39-19-21-49-73(65)89-84)77-67(85(68,55-31-11-3-12-32-55)56-33-13-4-14-34-56)52-72(83-76(77)66-40-20-22-50-74(66)88-83)87(58-37-17-6-18-38-58)70-48-26-46-64-62-44-24-42-60(80(62)91-82(64)70)54-29-9-2-10-30-54/h1-17,19-37,39-51,72H,18,38,52H2
• InChIKey: IJZNTLQVJSAMHW-UHFFFAOYSA-N
• XLogP: 23.27
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.39
LogP ≤ 5	23.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine?

The IUPAC name of 12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine (CID 156554724) is 12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine.

What is the SMILES notation for 12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine?

The canonical SMILES for 12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine is C1=CCCC(N(c2cccc3c2oc2c(-c4ccccc4)cccc23)C2CC3=C(c4c2oc2ccccc42)c2c(cc(N(c4ccccc4)c4cccc5c4oc4c(-c6ccccc6)cccc45)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)=C1.

What is the InChIKey of 12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine?

The InChIKey is IJZNTLQVJSAMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H56N2O4/c1-7-27-53(28-8-1)59-41-23-43-61-63-45-25-47-69(81(63)90-79(59)61)86(57-35-15-5-16-36-57)71-51-68-78(84-75(71)65-39-19-21-49-73(65)89-84)77-67(85(68,55-31-11-3-12-32-55)56-33-13-4-14-34-56)52-72(83-76(77)66-40-20-22-50-74(66)88-83)87(58-37-17-6-18-38-58)70-48-26-46-64-62-44-24-42-60(80(62)91-82(64)70)54-29-9-2-10-30-54/h1-17,19-37,39-51,72H,18,38,52H2.

What are the key properties of 12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine?

12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine has a molecular weight of 1169.39 g/mol, XLogP of 23.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine is sourced from PubChem (CID 156554724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).