15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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

C72H47F4N3O2 — CID 163874436

IUPAC15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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
SMILESFc1ccccc1N(c1ccccc1F)c1cc2c(c3c1oc1ccccc13)c1c3c(oc4ccccc43)c(N(c3ccccc3F)c3ccccc3F)cc1n2-c1ccc(-c2cc(C3=CCCC=C3)cc(C3C=CC=CC3)c2)cc1
InChIInChI=1S/C72H47F4N3O2/c73-53-25-9-13-29-57(53)78(58-30-14-10-26-54(58)74)63-42-61-69(67-51-23-7-17-33-65(51)80-71(63)67)70-62(77(61)50-37-35-46(36-38-50)49-40-47(44-19-3-1-4-20-44)39-48(41-49)45-21-5-2-6-22-45)43-64(72-68(70)52-24-8-18-34-66(52)81-72)79(59-31-15-11-27-55(59)75)60-32-16-12-28-56(60)76/h1,3-5,7-19,21-44H,2,6,20H2
InChIKeyPNQIFIHPVSSGSN-UHFFFAOYSA-N
MW1062.18 g/mol
LogP21.08
Rot. Bonds10

About 15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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

15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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 163874436) has the molecular formula C72H47F4N3O2 and a molecular weight of 1062.18 g/mol. Its IUPAC name is 15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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 Name15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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 CID163874436
Molecular FormulaC72H47F4N3O2
Molecular Weight1062.18 g/mol
Exact Mass1061.36
IUPAC Name15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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
SMILESFc1ccccc1N(c1ccccc1F)c1cc2c(c3c1oc1ccccc13)c1c3c(oc4ccccc43)c(N(c3ccccc3F)c3ccccc3F)cc1n2-c1ccc(-c2cc(C3=CCCC=C3)cc(C3C=CC=CC3)c2)cc1
InChIInChI=1S/C72H47F4N3O2/c73-53-25-9-13-29-57(53)78(58-30-14-10-26-54(58)74)63-42-61-69(67-51-23-7-17-33-65(51)80-71(63)67)70-62(77(61)50-37-35-46(36-38-50)49-40-47(44-19-3-1-4-20-44)39-48(41-49)45-21-5-2-6-22-45)43-64(72-68(70)52-24-8-18-34-66(52)81-72)79(59-31-15-11-27-55(59)75)60-32-16-12-28-56(60)76/h1,3-5,7-19,21-44H,2,6,20H2
InChIKeyPNQIFIHPVSSGSN-UHFFFAOYSA-N
XLogP21.08
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.18
LogP ≤ 521.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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 15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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 163874436) is 15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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 15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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 15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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(c1ccccc1F)c1cc2c(c3c1oc1ccccc13)c1c3c(oc4ccccc43)c(N(c3ccccc3F)c3ccccc3F)cc1n2-c1ccc(-c2cc(C3=CCCC=C3)cc(C3C=CC=CC3)c2)cc1.
What is the InChIKey of 15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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 PNQIFIHPVSSGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47F4N3O2/c73-53-25-9-13-29-57(53)78(58-30-14-10-26-54(58)74)63-42-61-69(67-51-23-7-17-33-65(51)80-71(63)67)70-62(77(61)50-37-35-46(36-38-50)49-40-47(44-19-3-1-4-20-44)39-48(41-49)45-21-5-2-6-22-45)43-64(72-68(70)52-24-8-18-34-66(52)81-72)79(59-31-15-11-27-55(59)75)60-32-16-12-28-56(60)76/h1,3-5,7-19,21-44H,2,6,20H2.
What are the key properties of 15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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?
15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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 1062.18 g/mol, XLogP of 21.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-12-N,12-N,18-N,18-N-tetrakis(2-fluorophenyl)-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 163874436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).