12-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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

C98H81N3O4 — CID 147761305

About 12-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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 147761305) has the molecular formula C98H81N3O4 and a molecular weight of 1364.74 g/mol. Its IUPAC name is 12-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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: 147761305
• Molecular Formula: C98H81N3O4
• Molecular Weight: 1364.74 g/mol
• Exact Mass: 1363.62
• IUPAC Name: 12-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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: CC(C)(C)c1ccc(-c2ccc(N(c3cccc4c3oc3c(C(C)(C)C)cccc34)c3cc4c(c5c3oc3ccccc35)c3c5c(oc6ccccc65)c(N(c5ccc(-c6ccc(C(C)(C)C)cc6)cc5)c5cccc6c5oc5c(C(C)(C)C)cccc56)cc3n4-c3ccc4ccccc4c3)cc2)cc1
• InChI: InChI=1S/C98H81N3O4/c1-95(2,3)64-46-37-59(38-47-64)61-41-50-66(51-42-61)99(77-33-21-29-71-69-27-19-31-75(97(7,8)9)89(69)104-91(71)77)81-56-79-87(85-73-25-15-17-35-83(73)102-93(81)85)88-80(101(79)68-54-45-58-23-13-14-24-63(58)55-68)57-82(94-86(88)74-26-16-18-36-84(74)103-94)100(67-52-43-62(44-53-67)60-39-48-65(49-40-60)96(4,5)6)78-34-22-30-72-70-28-20-32-76(98(10,11)12)90(70)105-92(72)78/h13-57H,1-12H3
• InChIKey: HEDBAQGJLSVHKG-UHFFFAOYSA-N
• XLogP: 29.00
• TPSA: 63.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1364.74
LogP ≤ 5	29.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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 147761305) is 12-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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 CC(C)(C)c1ccc(-c2ccc(N(c3cccc4c3oc3c(C(C)(C)C)cccc34)c3cc4c(c5c3oc3ccccc35)c3c5c(oc6ccccc65)c(N(c5ccc(-c6ccc(C(C)(C)C)cc6)cc5)c5cccc6c5oc5c(C(C)(C)C)cccc56)cc3n4-c3ccc4ccccc4c3)cc2)cc1.

What is the InChIKey of 12-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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 HEDBAQGJLSVHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H81N3O4/c1-95(2,3)64-46-37-59(38-47-64)61-41-50-66(51-42-61)99(77-33-21-29-71-69-27-19-31-75(97(7,8)9)89(69)104-91(71)77)81-56-79-87(85-73-25-15-17-35-83(73)102-93(81)85)88-80(101(79)68-54-45-58-23-13-14-24-63(58)55-68)57-82(94-86(88)74-26-16-18-36-84(74)103-94)100(67-52-43-62(44-53-67)60-39-48-65(49-40-60)96(4,5)6)78-34-22-30-72-70-28-20-32-76(98(10,11)12)90(70)105-92(72)78/h13-57H,1-12H3.

What are the key properties of 12-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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 1364.74 g/mol, XLogP of 29.00, 9 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(6-tert-butyldibenzofuran-4-yl)-12-N,18-N-bis[4-(4-tert-butylphenyl)phenyl]-15-naphthalen-2-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 147761305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).