1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine

C116H95Br2N3O3 — CID 159465643

IUPAC1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.CC(C)c1ccc2ccc(C(C)C)c(N(c3ccc4ccc5c(N(c6c(C(C)C)ccc7ccc(C(C)C)cc67)c6cccc7c6oc6ccccc67)ccc6ccc3c4c65)c3cccc4c3oc3ccccc34)c2c1.CC(C)c1ccc2ccc(C(C)C)c(Nc3cccc4c3oc3ccccc34)c2c1
InChIInChI=1S/C72H60N2O2.C28H27NO.C16H8Br2/c1-41(2)49-25-23-45-27-33-51(43(5)6)69(59(45)39-49)73(63-19-13-17-55-53-15-9-11-21-65(53)75-71(55)63)61-37-31-47-30-36-58-62(38-32-48-29-35-57(61)67(47)68(48)58)74(64-20-14-18-56-54-16-10-12-22-66(54)76-72(56)64)70-52(44(7)8)34-28-46-24-26-50(42(3)4)40-60(46)70;1-17(2)20-13-12-19-14-15-21(18(3)4)27(24(19)16-20)29-25-10-7-9-23-22-8-5-6-11-26(22)30-28(23)25;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h9-44H,1-8H3;5-18,29H,1-4H3;1-8H
InChIKeyLVDJKGBQIKJNBL-UHFFFAOYSA-N
MW1738.86 g/mol
LogP36.96
Rot. Bonds14

About 1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine

1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine (PubChem CID 159465643) has the molecular formula C116H95Br2N3O3 and a molecular weight of 1738.86 g/mol. Its IUPAC name is 1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine.

Molecular Properties

Compound Name1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine
PubChem CID159465643
Molecular FormulaC116H95Br2N3O3
Molecular Weight1738.86 g/mol
Exact Mass1735.57
IUPAC Name1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.CC(C)c1ccc2ccc(C(C)C)c(N(c3ccc4ccc5c(N(c6c(C(C)C)ccc7ccc(C(C)C)cc67)c6cccc7c6oc6ccccc67)ccc6ccc3c4c65)c3cccc4c3oc3ccccc34)c2c1.CC(C)c1ccc2ccc(C(C)C)c(Nc3cccc4c3oc3ccccc34)c2c1
InChIInChI=1S/C72H60N2O2.C28H27NO.C16H8Br2/c1-41(2)49-25-23-45-27-33-51(43(5)6)69(59(45)39-49)73(63-19-13-17-55-53-15-9-11-21-65(53)75-71(55)63)61-37-31-47-30-36-58-62(38-32-48-29-35-57(61)67(47)68(48)58)74(64-20-14-18-56-54-16-10-12-22-66(54)76-72(56)64)70-52(44(7)8)34-28-46-24-26-50(42(3)4)40-60(46)70;1-17(2)20-13-12-19-14-15-21(18(3)4)27(24(19)16-20)29-25-10-7-9-23-22-8-5-6-11-26(22)30-28(23)25;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h9-44H,1-8H3;5-18,29H,1-4H3;1-8H
InChIKeyLVDJKGBQIKJNBL-UHFFFAOYSA-N
XLogP36.96
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001738.86
LogP ≤ 536.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine
CID 87618177
N-(6-bromopyren-1-yl)-N-phenyldibenzofuran-4-amine;N-[4-[2-[4-(dibenzofuran-4-ylamino)phenyl]propan-2-yl]phenyl]dibenzofuran-4-amine;1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[2-[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-ylanilino)pyren-1-yl]amino]phenyl]propan-2-yl]phenyl]-6-N-phenylpyrene-1,6-diamine
CID 160842359
N-(6-bromopyren-1-yl)-N-phenyldibenzofuran-4-amine;N-[4-[2-[4-(dibenzofuran-4-ylamino)phenoxy]ethoxy]phenyl]dibenzofuran-4-amine;1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[2-[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-ylanilino)pyren-1-yl]amino]phenoxy]ethoxy]phenyl]-6-N-phenylpyrene-1,6-diamine
CID 157095416
1-N,6-N-di(dibenzofuran-4-yl)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 118929937
2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine
CID 129082361
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine
CID 58461843
N,N-dinaphthalen-1-ylnaphtho[1,2-b][1]benzofuran-1-amine
CID 167278045
4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 159445590
N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine
CID 176881413
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 158875672
1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine;1-[3-[10-(2,5-diphenylphenyl)anthracen-9-yl]phenyl]pyrene;9-naphthalen-2-yl-10-(2-phenylphenyl)anthracene;1-[3-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]pyrene
CID 162144769
N-(13,20-diphenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaenyl)-N-(2-methyl-5-propan-2-ylphenyl)dibenzofuran-4-amine
CID 166033505

Frequently Asked Questions

What is the IUPAC name of 1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine?
The IUPAC name of 1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine (CID 159465643) is 1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine.
What is the SMILES notation for 1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine?
The canonical SMILES for 1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine is Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.CC(C)c1ccc2ccc(C(C)C)c(N(c3ccc4ccc5c(N(c6c(C(C)C)ccc7ccc(C(C)C)cc67)c6cccc7c6oc6ccccc67)ccc6ccc3c4c65)c3cccc4c3oc3ccccc34)c2c1.CC(C)c1ccc2ccc(C(C)C)c(Nc3cccc4c3oc3ccccc34)c2c1.
What is the InChIKey of 1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine?
The InChIKey is LVDJKGBQIKJNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60N2O2.C28H27NO.C16H8Br2/c1-41(2)49-25-23-45-27-33-51(43(5)6)69(59(45)39-49)73(63-19-13-17-55-53-15-9-11-21-65(53)75-71(55)63)61-37-31-47-30-36-58-62(38-32-48-29-35-57(61)67(47)68(48)58)74(64-20-14-18-56-54-16-10-12-22-66(54)76-72(56)64)70-52(44(7)8)34-28-46-24-26-50(42(3)4)40-60(46)70;1-17(2)20-13-12-19-14-15-21(18(3)4)27(24(19)16-20)29-25-10-7-9-23-22-8-5-6-11-26(22)30-28(23)25;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h9-44H,1-8H3;5-18,29H,1-4H3;1-8H.
What are the key properties of 1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine?
1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine has a molecular weight of 1738.86 g/mol, XLogP of 36.96, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dibromopyrene;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[2,7-di(propan-2-yl)naphthalen-1-yl]pyrene-1,6-diamine;N-[2,7-di(propan-2-yl)naphthalen-1-yl]dibenzofuran-4-amine is sourced from PubChem (CID 159465643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).