12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine

C87H72FN3O3 — CID 146523133

About 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine

12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine (PubChem CID 146523133) has the molecular formula C87H72FN3O3 and a molecular weight of 1226.55 g/mol. Its IUPAC name is 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine.

Molecular Properties

• Compound Name: 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine
• PubChem CID: 146523133
• Molecular Formula: C87H72FN3O3
• Molecular Weight: 1226.55 g/mol
• Exact Mass: 1225.56
• IUPAC Name: 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)Oc2ccccc2-3)c2cc3c(c4c2Cc2ccccc2-4)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5c(c4)C(C)(C)Oc4ccccc4-5)c4c2oc2ncccc24)C3(c2ccccc2)c2cccc(F)c2)cc1
• InChI: InChI=1S/C87H72FN3O3/c1-83(2,3)53-33-37-58(38-34-53)90(60-41-43-63-65-28-16-18-31-75(65)93-85(7,8)69(63)48-60)73-50-71-79(77-62-27-15-14-22-52(62)46-68(73)77)80-72(87(71,55-23-12-11-13-24-55)56-25-20-26-57(88)47-56)51-74(78-67-30-21-45-89-82(67)92-81(78)80)91(59-39-35-54(36-40-59)84(4,5)6)61-42-44-64-66-29-17-19-32-76(66)94-86(9,10)70(64)49-61/h11-45,47-51H,46H2,1-10H3
• InChIKey: QXTWZRHXPNUSFL-UHFFFAOYSA-N
• XLogP: 23.18
• TPSA: 50.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.55
LogP ≤ 5	23.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine?

The IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine (CID 146523133) is 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine.

What is the SMILES notation for 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine?

The canonical SMILES for 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine is CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)Oc2ccccc2-3)c2cc3c(c4c2Cc2ccccc2-4)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5c(c4)C(C)(C)Oc4ccccc4-5)c4c2oc2ncccc24)C3(c2ccccc2)c2cccc(F)c2)cc1.

What is the InChIKey of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine?

The InChIKey is QXTWZRHXPNUSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H72FN3O3/c1-83(2,3)53-33-37-58(38-34-53)90(60-41-43-63-65-28-16-18-31-75(65)93-85(7,8)69(63)48-60)73-50-71-79(77-62-27-15-14-22-52(62)46-68(73)77)80-72(87(71,55-23-12-11-13-24-55)56-25-20-26-57(88)47-56)51-74(78-67-30-21-45-89-82(67)92-81(78)80)91(59-39-35-54(36-40-59)84(4,5)6)61-42-44-64-66-29-17-19-32-76(66)94-86(9,10)70(64)49-61/h11-45,47-51H,46H2,1-10H3.

What are the key properties of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine?

12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine has a molecular weight of 1226.55 g/mol, XLogP of 23.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[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(25),21,23-dodecaene-12,18-diamine is sourced from PubChem (CID 146523133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).