1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine

C71H56N2Si2 — CID 123859829

IUPAC1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc4c3[Si](C)(C)c3ccccc3-4)c3ccc4ccc5c(N(c6ccccc6-c6ccccc6)c6cccc7c6[Si](C)(C)c6ccccc6-7)ccc6ccc3c4c65)cc21
InChIInChI=1S/C71H56N2Si2/c1-71(2)58-28-14-10-23-50(58)51-41-38-48(44-59(51)71)72(63-30-18-26-54-52-24-12-16-32-65(52)74(3,4)69(54)63)61-42-36-46-35-40-57-62(43-37-47-34-39-56(61)67(46)68(47)57)73(60-29-15-11-22-49(60)45-20-8-7-9-21-45)64-31-19-27-55-53-25-13-17-33-66(53)75(5,6)70(55)64/h7-44H,1-6H3
InChIKeyJFFPNMMYAUYTEO-UHFFFAOYSA-N
MW993.42 g/mol
LogP17.10
Rot. Bonds7

About 1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine (PubChem CID 123859829) has the molecular formula C71H56N2Si2 and a molecular weight of 993.42 g/mol. Its IUPAC name is 1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine
PubChem CID123859829
Molecular FormulaC71H56N2Si2
Molecular Weight993.42 g/mol
Exact Mass992.40
IUPAC Name1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc4c3[Si](C)(C)c3ccccc3-4)c3ccc4ccc5c(N(c6ccccc6-c6ccccc6)c6cccc7c6[Si](C)(C)c6ccccc6-7)ccc6ccc3c4c65)cc21
InChIInChI=1S/C71H56N2Si2/c1-71(2)58-28-14-10-23-50(58)51-41-38-48(44-59(51)71)72(63-30-18-26-54-52-24-12-16-32-65(52)74(3,4)69(54)63)61-42-36-46-35-40-57-62(43-37-47-34-39-56(61)67(46)68(47)57)73(60-29-15-11-22-49(60)45-20-8-7-9-21-45)64-31-19-27-55-53-25-13-17-33-66(53)75(5,6)70(55)64/h7-44H,1-6H3
InChIKeyJFFPNMMYAUYTEO-UHFFFAOYSA-N
XLogP17.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.42
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-N-[2-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(2-phenylphenyl)fluoren-2-amine
CID 177100506
9,9-dimethyl-N,N-bis(2-phenylphenyl)fluoren-2-amine
CID 118245783
6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine
CID 123608620
N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5,5-dimethyl-7-phenyl-N-(2-phenylphenyl)benzo[b][1]benzosilol-3-amine
CID 162504641
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]-2-amine
CID 166025160
9,9-dimethyl-N-(1-naphthalen-1-ylnaphthalen-2-yl)-N-(2-phenylphenyl)fluoren-2-amine
CID 164774447
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-3-phenyl-N-(2-phenylphenyl)fluoren-2-amine
CID 178165761
N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline
CID 164721630
N-(9,9-dimethylfluoren-2-yl)-N-[9-[2-[(9,9-dimethylfluoren-2-yl)-pyren-1-ylamino]-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]pyren-1-amine
CID 134432413
N-(9,9-dimethylfluoren-4-yl)-5,5-dimethyl-N-(4-phenylphenyl)benzo[b][1]benzosilol-3-amine
CID 176605592
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]fluoren-2-amine
CID 170120869
7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine
CID 167232028

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine (CID 123859829) is 1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine is CC1(C)c2ccccc2-c2ccc(N(c3cccc4c3[Si](C)(C)c3ccccc3-4)c3ccc4ccc5c(N(c6ccccc6-c6ccccc6)c6cccc7c6[Si](C)(C)c6ccccc6-7)ccc6ccc3c4c65)cc21.
What is the InChIKey of 1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine?
The InChIKey is JFFPNMMYAUYTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H56N2Si2/c1-71(2)58-28-14-10-23-50(58)51-41-38-48(44-59(51)71)72(63-30-18-26-54-52-24-12-16-32-65(52)74(3,4)69(54)63)61-42-36-46-35-40-57-62(43-37-47-34-39-56(61)67(46)68(47)57)73(60-29-15-11-22-49(60)45-20-8-7-9-21-45)64-31-19-27-55-53-25-13-17-33-66(53)75(5,6)70(55)64/h7-44H,1-6H3.
What are the key properties of 1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine?
1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine has a molecular weight of 993.42 g/mol, XLogP of 17.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-N-(9,9-dimethylfluoren-2-yl)-1-N-(2-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 123859829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).