4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene

C119H96Br2N2O4 — CID 158520979

IUPAC4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene
SMILESBrc1ccc(-c2cc3c4ccccc4c4cc(-c5ccc(Br)cc5)oc4c3o2)cc1.CC(C)(C)c1cccc(Cc2cccc(-c3ccccc3)c2)c1.CC(C)(C)c1cccc(N(c2ccc(-c3cc4c5ccccc5c5cc(-c6ccc(N(c7cccc(-c8ccccc8)c7)c7cccc(C(C)(C)C)c7)cc6)oc5c4o3)cc2)c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C70H58N2O2.C26H14Br2O2.C23H24/c1-69(2,3)53-25-17-29-59(43-53)71(57-27-15-23-51(41-57)47-19-9-7-10-20-47)55-37-33-49(34-38-55)65-45-63-61-31-13-14-32-62(61)64-46-66(74-68(64)67(63)73-65)50-35-39-56(40-36-50)72(60-30-18-26-54(44-60)70(4,5)6)58-28-16-24-52(42-58)48-21-11-8-12-22-48;27-17-9-5-15(6-10-17)23-13-21-19-3-1-2-4-20(19)22-14-24(30-26(22)25(21)29-23)16-7-11-18(28)12-8-16;1-23(2,3)22-14-8-10-19(17-22)15-18-9-7-13-21(16-18)20-11-5-4-6-12-20/h7-46H,1-6H3;1-14H;4-14,16-17H,15H2,1-3H3
InChIKeyHMEZWYXVCWPHAJ-UHFFFAOYSA-N
MW1777.89 g/mol
LogP35.97
Rot. Bonds15

About 4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene

4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene (PubChem CID 158520979) has the molecular formula C119H96Br2N2O4 and a molecular weight of 1777.89 g/mol. Its IUPAC name is 4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene.

Molecular Properties

Compound Name4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene
PubChem CID158520979
Molecular FormulaC119H96Br2N2O4
Molecular Weight1777.89 g/mol
Exact Mass1774.57
IUPAC Name4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene
SMILESBrc1ccc(-c2cc3c4ccccc4c4cc(-c5ccc(Br)cc5)oc4c3o2)cc1.CC(C)(C)c1cccc(Cc2cccc(-c3ccccc3)c2)c1.CC(C)(C)c1cccc(N(c2ccc(-c3cc4c5ccccc5c5cc(-c6ccc(N(c7cccc(-c8ccccc8)c7)c7cccc(C(C)(C)C)c7)cc6)oc5c4o3)cc2)c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C70H58N2O2.C26H14Br2O2.C23H24/c1-69(2,3)53-25-17-29-59(43-53)71(57-27-15-23-51(41-57)47-19-9-7-10-20-47)55-37-33-49(34-38-55)65-45-63-61-31-13-14-32-62(61)64-46-66(74-68(64)67(63)73-65)50-35-39-56(40-36-50)72(60-30-18-26-54(44-60)70(4,5)6)58-28-16-24-52(42-58)48-21-11-8-12-22-48;27-17-9-5-15(6-10-17)23-13-21-19-3-1-2-4-20(19)22-14-24(30-26(22)25(21)29-23)16-7-11-18(28)12-8-16;1-23(2,3)22-14-8-10-19(17-22)15-18-9-7-13-21(16-18)20-11-5-4-6-12-20/h7-46H,1-6H3;1-14H;4-14,16-17H,15H2,1-3H3
InChIKeyHMEZWYXVCWPHAJ-UHFFFAOYSA-N
XLogP35.97
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001777.89
LogP ≤ 535.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene with MolForge

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Related Compounds

2,7-bis(4-chlorophenyl)-[1]benzofuro[5,6-f][1]benzofuran;N-(3-tert-butylphenyl)-N-[4-[7-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-[1]benzofuro[5,6-f][1]benzofuran-2-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene
CID 159549199
3-tert-butyl-N-(4-methylphenyl)-N-(4-phenylphenyl)aniline
CID 176854873
1-benzyl-4-phenylbenzene;1-bromo-4-phenylbenzene;N,4-diphenyl-N-(4-phenylphenyl)aniline
CID 159014382
4-(1-benzofuran-2-yl)-N-[4-[7-[4-(N-[4-(1-benzofuran-2-yl)phenyl]anilino)phenyl]-[1]benzofuro[5,6-f][1]benzofuran-2-yl]phenyl]-N-phenylaniline;N-[4-(1-benzofuran-2-yl)phenyl]-6-[7-[6-(N-[4-(1-benzofuran-2-yl)phenyl]anilino)naphthalen-2-yl]-[1]benzofuro[5,6-f][1]benzofuran-2-yl]-N-phenylnaphthalen-2-amine;N-(3-tert-butylphenyl)-N-[4-[7-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-[1]benzofuro[5,6-f][1]benzofuran-2-yl]phenyl]-3-phenylaniline;N,N-diphenyl-2-[2-[6-(N-phenylanilino)-1-benzofuran-2-yl]-[1]benzofuro[7,6-g][1]benzofuran-7-yl]-1-benzofuran-6-amine
CID 159803998
3-[3-(bromomethyl)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 155327608
6-(3-benzylphenyl)-9-methyl-N,N-diphenylcarbazol-2-amine
CID 121465257
N,N-diphenyl-3-[3-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;ethane
CID 159114076
N,N-diphenyl-3-[4-[3-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline;N,N-diphenyl-3-[4-[3-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[3-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 159305688
N,3-diphenyl-N-[4-[4-(N-[4-[4-(N-[4-[4-(N-(3-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 22013506
N,3-diphenyl-N-[4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 59090384
N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine
CID 174335023
4-(3-tert-butylphenyl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline;4-(3-tert-butylphenyl)-N-[4-(3-tert-butylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline;N-[4-(3-tert-butylphenyl)phenyl]-N,4-bis(4-naphthalen-1-ylphenyl)aniline
CID 158190422

Frequently Asked Questions

What is the IUPAC name of 4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene?
The IUPAC name of 4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene (CID 158520979) is 4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene.
What is the SMILES notation for 4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene?
The canonical SMILES for 4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene is Brc1ccc(-c2cc3c4ccccc4c4cc(-c5ccc(Br)cc5)oc4c3o2)cc1.CC(C)(C)c1cccc(Cc2cccc(-c3ccccc3)c2)c1.CC(C)(C)c1cccc(N(c2ccc(-c3cc4c5ccccc5c5cc(-c6ccc(N(c7cccc(-c8ccccc8)c7)c7cccc(C(C)(C)C)c7)cc6)oc5c4o3)cc2)c2cccc(-c3ccccc3)c2)c1.
What is the InChIKey of 4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene?
The InChIKey is HMEZWYXVCWPHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H58N2O2.C26H14Br2O2.C23H24/c1-69(2,3)53-25-17-29-59(43-53)71(57-27-15-23-51(41-57)47-19-9-7-10-20-47)55-37-33-49(34-38-55)65-45-63-61-31-13-14-32-62(61)64-46-66(74-68(64)67(63)73-65)50-35-39-56(40-36-50)72(60-30-18-26-54(44-60)70(4,5)6)58-28-16-24-52(42-58)48-21-11-8-12-22-48;27-17-9-5-15(6-10-17)23-13-21-19-3-1-2-4-20(19)22-14-24(30-26(22)25(21)29-23)16-7-11-18(28)12-8-16;1-23(2,3)22-14-8-10-19(17-22)15-18-9-7-13-21(16-18)20-11-5-4-6-12-20/h7-46H,1-6H3;1-14H;4-14,16-17H,15H2,1-3H3.
What are the key properties of 4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene?
4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene has a molecular weight of 1777.89 g/mol, XLogP of 35.97, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(4-bromophenyl)-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene;N-(3-tert-butylphenyl)-N-[4-[9-[4-(N-(3-tert-butylphenyl)-3-phenylanilino)phenyl]-5,8-dioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-4-yl]phenyl]-3-phenylaniline;1-tert-butyl-3-[(3-phenylphenyl)methyl]benzene is sourced from PubChem (CID 158520979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).