12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine

C77H56F2N4O2S2 — CID 149366226

About 12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine

12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine (PubChem CID 149366226) has the molecular formula C77H56F2N4O2S2 and a molecular weight of 1171.45 g/mol. Its IUPAC name is 12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine.

Molecular Properties

• Compound Name: 12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine
• PubChem CID: 149366226
• Molecular Formula: C77H56F2N4O2S2
• Molecular Weight: 1171.45 g/mol
• Exact Mass: 1170.38
• IUPAC Name: 12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine
• SMILES: Fc1ccccc1N(c1cc2c(c3c1oc1ccccc13)c1c3c(oc4ccccc43)c(N(c3ccccc3F)c3cccc4c3sc3c(C5CCCCC5)cccc34)cc1n2-c1ccncc1)c1cccc2c1sc1c(C3CCCCC3)cccc12
• InChI: InChI=1S/C77H56F2N4O2S2/c78-56-31-9-11-33-58(56)82(60-35-17-29-52-50-27-15-25-48(74(50)86-76(52)60)45-19-3-1-4-20-45)64-43-62-70(68-54-23-7-13-37-66(54)84-72(64)68)71-63(81(62)47-39-41-80-42-40-47)44-65(73-69(71)55-24-8-14-38-67(55)85-73)83(59-34-12-10-32-57(59)79)61-36-18-30-53-51-28-16-26-49(75(51)87-77(53)61)46-21-5-2-6-22-46/h7-18,23-46H,1-6,19-22H2
• InChIKey: YIXDVYPQFJQEGB-UHFFFAOYSA-N
• XLogP: 24.03
• TPSA: 50.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.45
LogP ≤ 5	24.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine?

The IUPAC name of 12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine (CID 149366226) is 12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine.

What is the SMILES notation for 12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine?

The canonical SMILES for 12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine is Fc1ccccc1N(c1cc2c(c3c1oc1ccccc13)c1c3c(oc4ccccc43)c(N(c3ccccc3F)c3cccc4c3sc3c(C5CCCCC5)cccc34)cc1n2-c1ccncc1)c1cccc2c1sc1c(C3CCCCC3)cccc12.

What is the InChIKey of 12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine?

The InChIKey is YIXDVYPQFJQEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H56F2N4O2S2/c78-56-31-9-11-33-58(56)82(60-35-17-29-52-50-27-15-25-48(74(50)86-76(52)60)45-19-3-1-4-20-45)64-43-62-70(68-54-23-7-13-37-66(54)84-72(64)68)71-63(81(62)47-39-41-80-42-40-47)44-65(73-69(71)55-24-8-14-38-67(55)85-73)83(59-34-12-10-32-57(59)79)61-36-18-30-53-51-28-16-26-49(75(51)87-77(53)61)46-21-5-2-6-22-46/h7-18,23-46H,1-6,19-22H2.

What are the key properties of 12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine?

12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine has a molecular weight of 1171.45 g/mol, XLogP of 24.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine is sourced from PubChem (CID 149366226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).