12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

C86H71FN4O3 — CID 129119372

About 12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (PubChem CID 129119372) has the molecular formula C86H71FN4O3 and a molecular weight of 1227.54 g/mol. Its IUPAC name is 12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

Molecular Properties

• Compound Name: 12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• PubChem CID: 129119372
• Molecular Formula: C86H71FN4O3
• Molecular Weight: 1227.54 g/mol
• Exact Mass: 1226.55
• IUPAC Name: 12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)Oc2ccccc2-3)c2cc3c(c4c2Cc2ccccc2-4)-c2c(cc(N(c4ccc5c(c4)C(C)(C)Oc4ccccc4-5)c4ccc(C(C)(C)C)cn4)c4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)nc1
• InChI: InChI=1S/C86H71FN4O3/c1-82(2,3)54-35-41-75(88-49-54)90(57-37-39-60-62-29-16-20-33-73(62)93-84(7,8)66(60)45-57)70-47-68-79(77-59-28-15-14-23-51(59)43-65(70)77)80-69(86(68,52-24-12-11-13-25-52)53-26-22-27-56(87)44-53)48-71(78-64-31-18-19-32-72(64)92-81(78)80)91(76-42-36-55(50-89-76)83(4,5)6)58-38-40-61-63-30-17-21-34-74(63)94-85(9,10)67(61)46-58/h11-42,44-50H,43H2,1-10H3
• InChIKey: IVRAISDBXOBTMH-UHFFFAOYSA-N
• XLogP: 22.57
• TPSA: 63.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1227.54
LogP ≤ 5	22.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The IUPAC name of 12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (CID 129119372) is 12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

What is the SMILES notation for 12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The canonical SMILES for 12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)Oc2ccccc2-3)c2cc3c(c4c2Cc2ccccc2-4)-c2c(cc(N(c4ccc5c(c4)C(C)(C)Oc4ccccc4-5)c4ccc(C(C)(C)C)cn4)c4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)nc1.

What is the InChIKey of 12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The InChIKey is IVRAISDBXOBTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H71FN4O3/c1-82(2,3)54-35-41-75(88-49-54)90(57-37-39-60-62-29-16-20-33-73(62)93-84(7,8)66(60)45-57)70-47-68-79(77-59-28-15-14-23-51(59)43-65(70)77)80-69(86(68,52-24-12-11-13-25-52)53-26-22-27-56(87)44-53)48-71(78-64-31-18-19-32-72(64)92-81(78)80)91(76-42-36-55(50-89-76)83(4,5)6)58-38-40-61-63-30-17-21-34-74(63)94-85(9,10)67(61)46-58/h11-42,44-50H,43H2,1-10H3.

What are the key properties of 12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine has a molecular weight of 1227.54 g/mol, XLogP of 22.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,18-N-bis(5-tert-butyl-2-pyridinyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is sourced from PubChem (CID 129119372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).