9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine

C77H60N4O3 — CID 126708394

About 9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine

9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine (PubChem CID 126708394) has the molecular formula C77H60N4O3 and a molecular weight of 1089.35 g/mol. Its IUPAC name is 9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine.

Molecular Properties

• Compound Name: 9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine
• PubChem CID: 126708394
• Molecular Formula: C77H60N4O3
• Molecular Weight: 1089.35 g/mol
• Exact Mass: 1088.47
• IUPAC Name: 9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)oc2ncccc23)c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5c6c(oc5c4)NCC=C6)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C77H60N4O3/c1-75(2,3)47-29-33-51(34-30-47)80(53-37-39-56-59-26-17-41-78-73(59)83-67(56)43-53)64-45-62-69(58-24-14-13-23-55(58)64)71-63(77(62,49-19-9-7-10-20-49)50-21-11-8-12-22-50)46-65(70-61-25-15-16-28-66(61)82-72(70)71)81(52-35-31-48(32-36-52)76(4,5)6)54-38-40-57-60-27-18-42-79-74(60)84-68(57)44-54/h7-41,43-46,79H,42H2,1-6H3
• InChIKey: NFAYSYCIEXAGKK-UHFFFAOYSA-N
• XLogP: 21.12
• TPSA: 70.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.35
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine?

The IUPAC name of 9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine (CID 126708394) is 9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine.

What is the SMILES notation for 9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine?

The canonical SMILES for 9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine is CC(C)(C)c1ccc(N(c2ccc3c(c2)oc2ncccc23)c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5c6c(oc5c4)NCC=C6)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine?

The InChIKey is NFAYSYCIEXAGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H60N4O3/c1-75(2,3)47-29-33-51(34-30-47)80(53-37-39-56-59-26-17-41-78-73(59)83-67(56)43-53)64-45-62-69(58-24-14-13-23-55(58)64)71-63(77(62,49-19-9-7-10-20-49)50-21-11-8-12-22-50)46-65(70-61-25-15-16-28-66(61)82-72(70)71)81(52-35-31-48(32-36-52)76(4,5)6)54-38-40-57-60-27-18-42-79-74(60)84-68(57)44-54/h7-41,43-46,79H,42H2,1-6H3.

What are the key properties of 9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine?

9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine has a molecular weight of 1089.35 g/mol, XLogP of 21.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-([1]benzofuro[2,3-b]pyridin-7-yl)-9-N,15-N-bis(4-tert-butylphenyl)-15-N-(1,2-dihydro-[1]benzofuro[2,3-b]pyridin-7-yl)-12,12-diphenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-9,15-diamine is sourced from PubChem (CID 126708394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).