5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine

C50H38N2O — CID 90128722

IUPAC5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
SMILESCc1cccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccccc4)c4cccc5oc6ccccc6c45)c4ccccc4c2-3)c1
InChIInChI=1S/C50H38N2O/c1-33-16-14-21-36(30-33)51(34-17-6-4-7-18-34)37-28-29-40-42(31-37)50(2,3)43-32-45(38-22-10-11-23-39(38)48(40)43)52(35-19-8-5-9-20-35)44-25-15-27-47-49(44)41-24-12-13-26-46(41)53-47/h4-32H,1-3H3
InChIKeyTTYSTOQKMVZBPN-UHFFFAOYSA-N
MW682.87 g/mol
LogP14.29
Rot. Bonds6

About 5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine

5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine (PubChem CID 90128722) has the molecular formula C50H38N2O and a molecular weight of 682.87 g/mol. Its IUPAC name is 5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine.

Molecular Properties

Compound Name5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
PubChem CID90128722
Molecular FormulaC50H38N2O
Molecular Weight682.87 g/mol
Exact Mass682.30
IUPAC Name5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
SMILESCc1cccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccccc4)c4cccc5oc6ccccc6c45)c4ccccc4c2-3)c1
InChIInChI=1S/C50H38N2O/c1-33-16-14-21-36(30-33)51(34-17-6-4-7-18-34)37-28-29-40-42(31-37)50(2,3)43-32-45(38-22-10-11-23-39(38)48(40)43)52(35-19-8-5-9-20-35)44-25-15-27-47-49(44)41-24-12-13-26-46(41)53-47/h4-32H,1-3H3
InChIKeyTTYSTOQKMVZBPN-UHFFFAOYSA-N
XLogP14.29
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-N,9-N-bis(3-methylphenyl)-5-N,9-N-diphenyl-7,7-bis(trimethylsilyl)benzo[c]fluorene-5,9-diamine
CID 140738274
7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)benzo[c]fluorene-5,9-diamine
CID 162712053
5-N'-[4-[1-[9-(N-[7'-(N-dibenzofuran-1-yl-3-methylanilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl]-3-methylanilino)dibenzofuran-4-yl]propan-2-yl]phenyl]-9,9-dimethyl-5-N',9-N'-bis(3-phenylphenyl)-9-N'-(4-propan-2-ylphenyl)spiro[anthracene-10,7'-benzo[c]fluorene]-5',9'-diamine
CID 167178382
7,7-dimethyl-5-N,9-N-bis(naphtho[1,2-b][1]benzofuran-10-yl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 126550503
N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-11,11-dimethyl-N-phenylfluoreno[3,2-b][1]benzofuran-9-amine
CID 130290141
N-dibenzofuran-1-yl-9-methyl-N-(7,7,9-trimethylbenzo[c]fluoren-5-yl)carbazol-3-amine;ethane;1-fluoro-2-methylbenzene;1-methyl-4-phenylbenzene
CID 144614329
N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine
CID 90140402
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-yldibenzofuran-1-amine
CID 130263964
N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-2-yl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-amine
CID 170353038
1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine
CID 155312683
N-(9,9-dimethylfluoren-4-yl)-N-(9,9-dimethyl-7-phenylfluoren-2-yl)dibenzofuran-1-amine
CID 138484780
N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine
CID 164721623

Frequently Asked Questions

What is the IUPAC name of 5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?
The IUPAC name of 5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine (CID 90128722) is 5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine.
What is the SMILES notation for 5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?
The canonical SMILES for 5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine is Cc1cccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccccc4)c4cccc5oc6ccccc6c45)c4ccccc4c2-3)c1.
What is the InChIKey of 5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?
The InChIKey is TTYSTOQKMVZBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2O/c1-33-16-14-21-36(30-33)51(34-17-6-4-7-18-34)37-28-29-40-42(31-37)50(2,3)43-32-45(38-22-10-11-23-39(38)48(40)43)52(35-19-8-5-9-20-35)44-25-15-27-47-49(44)41-24-12-13-26-46(41)53-47/h4-32H,1-3H3.
What are the key properties of 5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?
5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine has a molecular weight of 682.87 g/mol, XLogP of 14.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine is sourced from PubChem (CID 90128722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).