3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine

C59H44N2O2 — CID 155360615

IUPAC3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine
SMILESC=C(c1ccccc1)c1c(-c2oc3cc4cc(N(c5ccccc5)c5cccc(C)c5)ccc4cc3c2C)oc2cc3cc(N(c4ccccc4)c4cccc(C)c4)ccc3cc12
InChIInChI=1S/C59H44N2O2/c1-38-16-14-24-49(30-38)60(47-20-10-6-11-21-47)51-28-26-43-34-53-41(4)58(62-55(53)36-45(43)32-51)59-57(40(3)42-18-8-5-9-19-42)54-35-44-27-29-52(33-46(44)37-56(54)63-59)61(48-22-12-7-13-23-48)50-25-15-17-39(2)31-50/h5-37H,3H2,1-2,4H3
InChIKeySWTHZOATELUTCM-UHFFFAOYSA-N
MW813.01 g/mol
LogP17.08
Rot. Bonds9

About 3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine

3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine (PubChem CID 155360615) has the molecular formula C59H44N2O2 and a molecular weight of 813.01 g/mol. Its IUPAC name is 3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine.

Molecular Properties

Compound Name3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine
PubChem CID155360615
Molecular FormulaC59H44N2O2
Molecular Weight813.01 g/mol
Exact Mass812.34
IUPAC Name3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine
SMILESC=C(c1ccccc1)c1c(-c2oc3cc4cc(N(c5ccccc5)c5cccc(C)c5)ccc4cc3c2C)oc2cc3cc(N(c4ccccc4)c4cccc(C)c4)ccc3cc12
InChIInChI=1S/C59H44N2O2/c1-38-16-14-24-49(30-38)60(47-20-10-6-11-21-47)51-28-26-43-34-53-41(4)58(62-55(53)36-45(43)32-51)59-57(40(3)42-18-8-5-9-19-42)54-35-44-27-29-52(33-46(44)37-56(54)63-59)61(48-22-12-7-13-23-48)50-25-15-17-39(2)31-50/h5-37H,3H2,1-2,4H3
InChIKeySWTHZOATELUTCM-UHFFFAOYSA-N
XLogP17.08
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine with MolForge

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Related Compounds

2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155360712
2,16-dimethyl-9-N,9-N,23-N,23-N-tetraphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155361604
2,16-dimethyl-9-N,23-N-bis(4-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155362157
2-(2-methylphenyl)-3-[1-(3-methylphenyl)ethenyl]benzo[f][1]benzofuran
CID 166880405
8-N,23-N-bis(2-methylphenyl)-8-N,23-N-bis(3-methylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155362774
23-N-[3-[[3-(2-methyl-N-[23-(N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)phenyl]methyl]phenyl]-9-N-(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 167090862
9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155362324
9-N,23-N-bis(4-tert-butylphenyl)-2-methyl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine;9-N,23-N-bis(4-ethylphenyl)-2-methyl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine;2-methyl-9-N,9-N,23-N,23-N-tetrakis(3-methylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine;9-N,9-N,23-N,23-N-tetrakis(4-ethylphenyl)-2-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 159005093
8-N,23-N-diphenyl-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155361500
8-N,23-N-bis(2,6-dimethylphenyl)-15,16-dimethyl-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155362989
9-N,23-N-bis(2-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine;9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine;9-N,23-N-bis(4-methylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine;9-N,23-N-diphenyl-9-N,23-N-bis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine;9-N,9-N,23-N,23-N-tetraphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 160979958
9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine;9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine;9-N,23-N-bis(4-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine;9-N,23-N-diphenyl-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 158895698

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine?
The IUPAC name of 3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine (CID 155360615) is 3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine.
What is the SMILES notation for 3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine?
The canonical SMILES for 3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine is C=C(c1ccccc1)c1c(-c2oc3cc4cc(N(c5ccccc5)c5cccc(C)c5)ccc4cc3c2C)oc2cc3cc(N(c4ccccc4)c4cccc(C)c4)ccc3cc12.
What is the InChIKey of 3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine?
The InChIKey is SWTHZOATELUTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2O2/c1-38-16-14-24-49(30-38)60(47-20-10-6-11-21-47)51-28-26-43-34-53-41(4)58(62-55(53)36-45(43)32-51)59-57(40(3)42-18-8-5-9-19-42)54-35-44-27-29-52(33-46(44)37-56(54)63-59)61(48-22-12-7-13-23-48)50-25-15-17-39(2)31-50/h5-37H,3H2,1-2,4H3.
What are the key properties of 3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine?
3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine has a molecular weight of 813.01 g/mol, XLogP of 17.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine is sourced from PubChem (CID 155360615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).