1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine

C60H38N4O — CID 171416658

IUPAC1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2cccc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)c2)c2cccc(-n3c4cccc5c6cccc7c8ccccc8n(c8cccc3c8c54)c67)c2)cc1
InChIInChI=1S/C60H38N4O/c1-3-16-39(17-4-1)61(41-20-11-21-42(36-41)62(40-18-5-2-6-19-40)45-34-35-48-47-25-8-10-33-56(47)65-57(48)38-45)43-22-12-23-44(37-43)63-53-30-14-26-49-51-28-13-27-50-46-24-7-9-29-52(46)64(60(50)51)55-32-15-31-54(63)59(55)58(49)53/h1-38H
InChIKeyUHEKHAJYVZEQKT-UHFFFAOYSA-N
MW830.99 g/mol
LogP16.77
Rot. Bonds7

About 1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine

1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 171416658) has the molecular formula C60H38N4O and a molecular weight of 830.99 g/mol. Its IUPAC name is 1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID171416658
Molecular FormulaC60H38N4O
Molecular Weight830.99 g/mol
Exact Mass830.30
IUPAC Name1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2cccc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)c2)c2cccc(-n3c4cccc5c6cccc7c8ccccc8n(c8cccc3c8c54)c67)c2)cc1
InChIInChI=1S/C60H38N4O/c1-3-16-39(17-4-1)61(41-20-11-21-42(36-41)62(40-18-5-2-6-19-40)45-34-35-48-47-25-8-10-33-56(47)65-57(48)38-45)43-22-12-23-44(37-43)63-53-30-14-26-49-51-28-13-27-50-46-24-7-9-29-52(46)64(60(50)51)55-32-15-31-54(63)59(55)58(49)53/h1-38H
InChIKeyUHEKHAJYVZEQKT-UHFFFAOYSA-N
XLogP16.77
TPSA28.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.99
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine with MolForge

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Related Compounds

8-N,22-N-bis(3-carbazol-9-ylphenyl)-8-N,22-N-di(dibenzofuran-3-yl)-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaene-8,22-diamine
CID 164999307
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]dibenzofuran-3-amine
CID 118180067
N-(3-carbazol-9-ylphenyl)-N-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-3-phenylaniline
CID 153314771
N,9-diphenyl-N-(5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19,21,23,26-dodecaen-8-yl)carbazol-2-amine
CID 170235145
N-(3-carbazol-9-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)-3-(3-phenylphenyl)aniline
CID 153315131
3-(16,30-diazaoctacyclo[14.12.1.12,27.05,29.06,15.07,12.017,22.023,28]triaconta-1,3,5(29),6(15),7,9,11,13,17,19,21,23(28),24,26-tetradecaen-30-yl)-N,N-diphenylaniline
CID 146334536
1-N,3-N-di(dibenzofuran-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71126632
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-dibenzofuran-2-yl-9-phenylcarbazol-3-amine;N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-dibenzofuran-3-yl-9-phenylcarbazol-3-amine;N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-4-amine
CID 158758153
N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline
CID 171416695
3-N,3-N,9-N,9-N-tetraphenyl-7-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-b]carbazole-3,9-diamine
CID 118122343
N-[4-(3-carbazol-9-ylphenyl)phenyl]-3-(4-dibenzofuran-3-ylphenyl)-N-(4-phenylphenyl)aniline
CID 147399536
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine
CID 118179965

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine (CID 171416658) is 1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine is c1ccc(N(c2cccc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)c2)c2cccc(-n3c4cccc5c6cccc7c8ccccc8n(c8cccc3c8c54)c67)c2)cc1.
What is the InChIKey of 1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is UHEKHAJYVZEQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4O/c1-3-16-39(17-4-1)61(41-20-11-21-42(36-41)62(40-18-5-2-6-19-40)45-34-35-48-47-25-8-10-33-56(47)65-57(48)38-45)43-22-12-23-44(37-43)63-53-30-14-26-49-51-28-13-27-50-46-24-7-9-29-52(46)64(60(50)51)55-32-15-31-54(63)59(55)58(49)53/h1-38H.
What are the key properties of 1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine?
1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 830.99 g/mol, XLogP of 16.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 171416658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).