4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline

C90H110N2 — CID 102472649

IUPAC4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(-c2ccc3c(c2)CCc2cc(/C=C/c4ccc5c(c4)CCc4cc(/C=C/c6ccc7c(c6)CCc6cc(-c8ccc(N(CCCCCCCC)CCCCCCCC)cc8)ccc6-7)ccc4-5)ccc2-3)cc1
InChIInChI=1S/C90H110N2/c1-5-9-13-17-21-25-59-91(60-26-22-18-14-10-6-2)83-49-43-73(44-50-83)75-47-57-89-81(67-75)41-39-79-65-71(35-55-87(79)89)31-29-69-33-53-85-77(63-69)37-38-78-64-70(34-54-86(78)85)30-32-72-36-56-88-80(66-72)40-42-82-68-76(48-58-90(82)88)74-45-51-84(52-46-74)92(61-27-23-19-15-11-7-3)62-28-24-20-16-12-8-4/h29-36,43-58,63-68H,5-28,37-42,59-62H2,1-4H3/b31-29+,32-30+
InChIKeyISLHETODPNGJOP-JWTBXLROSA-N
MW1219.88 g/mol
LogP25.71
Rot. Bonds36

About 4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline

4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline (PubChem CID 102472649) has the molecular formula C90H110N2 and a molecular weight of 1219.88 g/mol. Its IUPAC name is 4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline.

Molecular Properties

Compound Name4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline
PubChem CID102472649
Molecular FormulaC90H110N2
Molecular Weight1219.88 g/mol
Exact Mass1218.87
IUPAC Name4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(-c2ccc3c(c2)CCc2cc(/C=C/c4ccc5c(c4)CCc4cc(/C=C/c6ccc7c(c6)CCc6cc(-c8ccc(N(CCCCCCCC)CCCCCCCC)cc8)ccc6-7)ccc4-5)ccc2-3)cc1
InChIInChI=1S/C90H110N2/c1-5-9-13-17-21-25-59-91(60-26-22-18-14-10-6-2)83-49-43-73(44-50-83)75-47-57-89-81(67-75)41-39-79-65-71(35-55-87(79)89)31-29-69-33-53-85-77(63-69)37-38-78-64-70(34-54-86(78)85)30-32-72-36-56-88-80(66-72)40-42-82-68-76(48-58-90(82)88)74-45-51-84(52-46-74)92(61-27-23-19-15-11-7-3)62-28-24-20-16-12-8-4/h29-36,43-58,63-68H,5-28,37-42,59-62H2,1-4H3/b31-29+,32-30+
InChIKeyISLHETODPNGJOP-JWTBXLROSA-N
XLogP25.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.88
LogP ≤ 525.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline?
The IUPAC name of 4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline (CID 102472649) is 4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline.
What is the SMILES notation for 4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline?
The canonical SMILES for 4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline is CCCCCCCCN(CCCCCCCC)c1ccc(-c2ccc3c(c2)CCc2cc(/C=C/c4ccc5c(c4)CCc4cc(/C=C/c6ccc7c(c6)CCc6cc(-c8ccc(N(CCCCCCCC)CCCCCCCC)cc8)ccc6-7)ccc4-5)ccc2-3)cc1.
What is the InChIKey of 4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline?
The InChIKey is ISLHETODPNGJOP-JWTBXLROSA-N. The full InChI is InChI=1S/C90H110N2/c1-5-9-13-17-21-25-59-91(60-26-22-18-14-10-6-2)83-49-43-73(44-50-83)75-47-57-89-81(67-75)41-39-79-65-71(35-55-87(79)89)31-29-69-33-53-85-77(63-69)37-38-78-64-70(34-54-86(78)85)30-32-72-36-56-88-80(66-72)40-42-82-68-76(48-58-90(82)88)74-45-51-84(52-46-74)92(61-27-23-19-15-11-7-3)62-28-24-20-16-12-8-4/h29-36,43-58,63-68H,5-28,37-42,59-62H2,1-4H3/b31-29+,32-30+.
What are the key properties of 4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline?
4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline has a molecular weight of 1219.88 g/mol, XLogP of 25.71, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline is sourced from PubChem (CID 102472649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).