3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene

C126H94BrNSi2 — CID 160540414

IUPAC3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene
SMILESC.C1=C(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)ccc2C1.C[Si]1(C)c2ccccc2-c2ccc(-n3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)ccc43)cc21.C[Si]1(C)c2ccccc2-c2ccc(Br)cc21.[H][H]
InChIInChI=1S/C62H43NSi.C49H32.C14H13BrSi.CH4.H2/c1-64(2)61-22-12-11-21-54(61)55-33-32-47(38-62(55)64)63-39-59(43-29-27-42(28-30-43)57-37-46-14-4-6-16-49(46)51-18-8-10-20-53(51)57)58-35-44(31-34-60(58)63)40-23-25-41(26-24-40)56-36-45-13-3-5-15-48(45)50-17-7-9-19-52(50)56;1-3-11-40-38(9-1)30-48(45-15-7-5-13-43(40)45)34-19-17-32(18-20-34)37-26-25-36-27-28-42(47(36)29-37)33-21-23-35(24-22-33)49-31-39-10-2-4-12-41(39)44-14-6-8-16-46(44)49;1-16(2)13-6-4-3-5-11(13)12-8-7-10(15)9-14(12)16;;/h3-39H,1-2H3;1-26,28-31H,27H2;3-9H,1-2H3;1H4;1H
InChIKeyQWSBPPPSMPXUON-UHFFFAOYSA-N
MW1758.22 g/mol
LogP33.14
Rot. Bonds9

About 3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene

3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene (PubChem CID 160540414) has the molecular formula C126H94BrNSi2 and a molecular weight of 1758.22 g/mol. Its IUPAC name is 3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene.

Molecular Properties

Compound Name3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene
PubChem CID160540414
Molecular FormulaC126H94BrNSi2
Molecular Weight1758.22 g/mol
Exact Mass1755.61
IUPAC Name3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene
SMILESC.C1=C(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)ccc2C1.C[Si]1(C)c2ccccc2-c2ccc(-n3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)ccc43)cc21.C[Si]1(C)c2ccccc2-c2ccc(Br)cc21.[H][H]
InChIInChI=1S/C62H43NSi.C49H32.C14H13BrSi.CH4.H2/c1-64(2)61-22-12-11-21-54(61)55-33-32-47(38-62(55)64)63-39-59(43-29-27-42(28-30-43)57-37-46-14-4-6-16-49(46)51-18-8-10-20-53(51)57)58-35-44(31-34-60(58)63)40-23-25-41(26-24-40)56-36-45-13-3-5-15-48(45)50-17-7-9-19-52(50)56;1-3-11-40-38(9-1)30-48(45-15-7-5-13-43(40)45)34-19-17-32(18-20-34)37-26-25-36-27-28-42(47(36)29-37)33-21-23-35(24-22-33)49-31-39-10-2-4-12-41(39)44-14-6-8-16-46(44)49;1-16(2)13-6-4-3-5-11(13)12-8-7-10(15)9-14(12)16;;/h3-39H,1-2H3;1-26,28-31H,27H2;3-9H,1-2H3;1H4;1H
InChIKeyQWSBPPPSMPXUON-UHFFFAOYSA-N
XLogP33.14
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001758.22
LogP ≤ 533.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene with MolForge

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Related Compounds

1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole
CID 140898678
1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-diphenylindole
CID 140898660
1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-naphthalen-1-ylphenyl)indole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenylphenyl)indole
CID 160639859
3,5-bis(4-phenanthren-9-ylphenyl)-1-(4-phenylphenyl)indole
CID 126620677
1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole
CID 126620713
1-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,5-bis(4-naphthalen-1-ylphenyl)indole
CID 126620554
9-(7-dibenzofuran-4-yl-5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,6-di(phenanthren-9-yl)carbazole
CID 146850973
9-(7-phenanthren-9-yl-9H-fluoren-2-yl)-3,6-bis[4-(4-phenanthren-9-ylphenyl)phenyl]carbazole
CID 118475080
3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole
CID 123454068
3,5-bis(4-naphthalen-1-ylphenyl)-1-(7,9,9-triphenylfluoren-2-yl)indole
CID 126620415
3,6-bis[4-(4-phenanthren-9-ylphenyl)phenyl]-9-(4-phenylphenyl)carbazole
CID 118972103
3,5-bis(4-naphthalen-1-ylphenyl)-1-(4-phenanthren-9-ylnaphthalen-1-yl)indole;1-(4-phenanthren-9-ylnaphthalen-1-yl)-3,5-bis(4-phenylphenyl)indole
CID 161483514

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene?
The IUPAC name of 3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene (CID 160540414) is 3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene.
What is the SMILES notation for 3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene?
The canonical SMILES for 3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene is C.C1=C(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)ccc2C1.C[Si]1(C)c2ccccc2-c2ccc(-n3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)ccc43)cc21.C[Si]1(C)c2ccccc2-c2ccc(Br)cc21.[H][H].
What is the InChIKey of 3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene?
The InChIKey is QWSBPPPSMPXUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43NSi.C49H32.C14H13BrSi.CH4.H2/c1-64(2)61-22-12-11-21-54(61)55-33-32-47(38-62(55)64)63-39-59(43-29-27-42(28-30-43)57-37-46-14-4-6-16-49(46)51-18-8-10-20-53(51)57)58-35-44(31-34-60(58)63)40-23-25-41(26-24-40)56-36-45-13-3-5-15-48(45)50-17-7-9-19-52(50)56;1-3-11-40-38(9-1)30-48(45-15-7-5-13-43(40)45)34-19-17-32(18-20-34)37-26-25-36-27-28-42(47(36)29-37)33-21-23-35(24-22-33)49-31-39-10-2-4-12-41(39)44-14-6-8-16-46(44)49;1-16(2)13-6-4-3-5-11(13)12-8-7-10(15)9-14(12)16;;/h3-39H,1-2H3;1-26,28-31H,27H2;3-9H,1-2H3;1H4;1H.
What are the key properties of 3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene?
3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene has a molecular weight of 1758.22 g/mol, XLogP of 33.14, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,5-dimethylbenzo[b][1]benzosilole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole;methane;molecular hydrogen;9-[4-[3-(4-phenanthren-9-ylphenyl)-1H-inden-5-yl]phenyl]phenanthrene is sourced from PubChem (CID 160540414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).