6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine

C76H43N3O3 — CID 166048863

IUPAC6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine
SMILESc1ccc2c(c1)ccc1ccc(N(c3ccc4c(ccc5c6cccc7c8oc9cc(N(c%10ccc%11ccc%12ccccc%12c%11c%10)c%10ccc%11oc%12ccccc%12c%11c%10)ccc9c8n(c45)c67)c3)c3ccc4oc5ccccc5c4c3)cc12
InChIInChI=1S/C76H43N3O3/c1-3-12-55-44(10-1)20-22-46-24-27-50(39-64(46)55)77(52-31-36-70-66(41-52)58-14-5-7-18-68(58)80-70)49-29-34-57-48(38-49)26-33-61-60-16-9-17-63-74(60)79(73(57)61)75-62-35-30-54(43-72(62)82-76(63)75)78(53-32-37-71-67(42-53)59-15-6-8-19-69(59)81-71)51-28-25-47-23-21-45-11-2-4-13-56(45)65(47)40-51/h1-43H
InChIKeyYVDWUMLLQUAGDC-UHFFFAOYSA-N
MW1046.20 g/mol
LogP22.09
Rot. Bonds6

About 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine

6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine (PubChem CID 166048863) has the molecular formula C76H43N3O3 and a molecular weight of 1046.20 g/mol. Its IUPAC name is 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine.

Molecular Properties

Compound Name6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine
PubChem CID166048863
Molecular FormulaC76H43N3O3
Molecular Weight1046.20 g/mol
Exact Mass1045.33
IUPAC Name6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine
SMILESc1ccc2c(c1)ccc1ccc(N(c3ccc4c(ccc5c6cccc7c8oc9cc(N(c%10ccc%11ccc%12ccccc%12c%11c%10)c%10ccc%11oc%12ccccc%12c%11c%10)ccc9c8n(c45)c67)c3)c3ccc4oc5ccccc5c4c3)cc12
InChIInChI=1S/C76H43N3O3/c1-3-12-55-44(10-1)20-22-46-24-27-50(39-64(46)55)77(52-31-36-70-66(41-52)58-14-5-7-18-68(58)80-70)49-29-34-57-48(38-49)26-33-61-60-16-9-17-63-74(60)79(73(57)61)75-62-35-30-54(43-72(62)82-76(63)75)78(53-32-37-71-67(42-53)59-15-6-8-19-69(59)81-71)51-28-25-47-23-21-45-11-2-4-13-56(45)65(47)40-51/h1-43H
InChIKeyYVDWUMLLQUAGDC-UHFFFAOYSA-N
XLogP22.09
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.20
LogP ≤ 522.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine with MolForge

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Related Compounds

N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280241
N-dibenzofuran-3-yl-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779604
N-dibenzofuran-3-yl-N-naphthalen-2-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-amine
CID 146647960
7-N-naphtho[1,2-b][1]benzofuran-2-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 177116861
N-(4-dibenzofuran-3-ylphenyl)-N-phenanthren-3-yldibenzofuran-2-amine
CID 168810112
N-dibenzofuran-3-yl-N-phenanthren-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170779480
N-benzo[c]phenanthren-2-yl-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 167184399
N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzofuran-2-amine
CID 168809728
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yldibenzofuran-3-amine
CID 168809644
N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137527
N-chrysen-3-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137135
3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine
CID 170410406

Frequently Asked Questions

What is the IUPAC name of 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine?
The IUPAC name of 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine (CID 166048863) is 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine.
What is the SMILES notation for 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine?
The canonical SMILES for 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine is c1ccc2c(c1)ccc1ccc(N(c3ccc4c(ccc5c6cccc7c8oc9cc(N(c%10ccc%11ccc%12ccccc%12c%11c%10)c%10ccc%11oc%12ccccc%12c%11c%10)ccc9c8n(c45)c67)c3)c3ccc4oc5ccccc5c4c3)cc12.
What is the InChIKey of 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine?
The InChIKey is YVDWUMLLQUAGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H43N3O3/c1-3-12-55-44(10-1)20-22-46-24-27-50(39-64(46)55)77(52-31-36-70-66(41-52)58-14-5-7-18-68(58)80-70)49-29-34-57-48(38-49)26-33-61-60-16-9-17-63-74(60)79(73(57)61)75-62-35-30-54(43-72(62)82-76(63)75)78(53-32-37-71-67(42-53)59-15-6-8-19-69(59)81-71)51-28-25-47-23-21-45-11-2-4-13-56(45)65(47)40-51/h1-43H.
What are the key properties of 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine?
6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine has a molecular weight of 1046.20 g/mol, XLogP of 22.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-di(phenanthren-3-yl)-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-6,21-diamine is sourced from PubChem (CID 166048863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).