9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine

C63H40N2O2 — CID 176780075

IUPAC9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine
SMILESCC1(C)c2cccc3c(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4cccc5c6cccc7c(N(c8ccccc8)c8cccc9c8oc8ccccc89)cc1c(c76)c(c23)c45
InChIInChI=1S/C63H40N2O2/c1-63(2)48-31-15-30-47-57(48)59-56-42(25-14-29-46(56)60(47)65(38-20-7-4-8-21-38)51-33-17-27-44-40-23-10-12-35-54(40)67-62(44)51)41-24-13-28-45-52(36-49(63)58(59)55(41)45)64(37-18-5-3-6-19-37)50-32-16-26-43-39-22-9-11-34-53(39)66-61(43)50/h3-36H,1-2H3
InChIKeyFKJVISGMONJPFC-UHFFFAOYSA-N
MW857.03 g/mol
LogP18.27
Rot. Bonds6

About 9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine

9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine (PubChem CID 176780075) has the molecular formula C63H40N2O2 and a molecular weight of 857.03 g/mol. Its IUPAC name is 9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine.

Molecular Properties

Compound Name9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine
PubChem CID176780075
Molecular FormulaC63H40N2O2
Molecular Weight857.03 g/mol
Exact Mass856.31
IUPAC Name9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine
SMILESCC1(C)c2cccc3c(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4cccc5c6cccc7c(N(c8ccccc8)c8cccc9c8oc8ccccc89)cc1c(c76)c(c23)c45
InChIInChI=1S/C63H40N2O2/c1-63(2)48-31-15-30-47-57(48)59-56-42(25-14-29-46(56)60(47)65(38-20-7-4-8-21-38)51-33-17-27-44-40-23-10-12-35-54(40)67-62(44)51)41-24-13-28-45-52(36-49(63)58(59)55(41)45)64(37-18-5-3-6-19-37)50-32-16-26-43-39-22-9-11-34-53(39)66-61(43)50/h3-36H,1-2H3
InChIKeyFKJVISGMONJPFC-UHFFFAOYSA-N
XLogP18.27
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.03
LogP ≤ 518.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine with MolForge

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Related Compounds

N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine
CID 121431505
20-N-[4-[4-[dibenzofuran-4-yl-[20-(N-dibenzofuran-4-ylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]phenyl]phenyl]-4-N,20-N-bis(9,9-dimethylfluoren-2-yl)-4-N-phenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 146526881
N,N-diphenyldibenzofuran-4-amine;ethane
CID 158587957
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]naphthalen-1-yl]-N-phenyldibenzofuran-4-amine
CID 71126683
3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine
CID 118581628
N-[7-[5-(N-dibenzofuran-4-yl-4-phenylanilino)-7-methylbenzo[c]fluoren-7-yl]-7-methylbenzo[c]fluoren-5-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 140862629
12-N,22-N-di(dibenzofuran-4-yl)-15,15,19,19-tetramethyl-12-N,22-N-diphenyl-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2,5,7,9,11,13,17,20(25),21,23,26-dodecaene-12,22-diamine
CID 142355705
25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
CID 121430777
6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
CID 158439457
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 162003891
5-N-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633640
9-N-dibenzofuran-4-yl-5-N,5-N,9-N-triphenylnaphtho[1,2-b][1]benzofuran-5,9-diamine
CID 155172997

Frequently Asked Questions

What is the IUPAC name of 9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine?
The IUPAC name of 9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine (CID 176780075) is 9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine.
What is the SMILES notation for 9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine?
The canonical SMILES for 9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine is CC1(C)c2cccc3c(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4cccc5c6cccc7c(N(c8ccccc8)c8cccc9c8oc8ccccc89)cc1c(c76)c(c23)c45.
What is the InChIKey of 9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine?
The InChIKey is FKJVISGMONJPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N2O2/c1-63(2)48-31-15-30-47-57(48)59-56-42(25-14-29-46(56)60(47)65(38-20-7-4-8-21-38)51-33-17-27-44-40-23-10-12-35-54(40)67-62(44)51)41-24-13-28-45-52(36-49(63)58(59)55(41)45)64(37-18-5-3-6-19-37)50-32-16-26-43-39-22-9-11-34-53(39)66-61(43)50/h3-36H,1-2H3.
What are the key properties of 9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine?
9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine has a molecular weight of 857.03 g/mol, XLogP of 18.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine is sourced from PubChem (CID 176780075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).