N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine

C59H38N2 — CID 164976524

IUPACN-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
SMILES[2H]c1c([2H])c2c3c(c([2H])c([2H])c([2H])c3c1[2H])C1(c3ccccc3-c3c(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cccc31)c1ccccc1-2
InChIInChI=1S/C59H38N2/c1-3-16-39(17-4-1)40-32-34-43(35-33-40)60(44-36-37-55-49(38-44)46-23-9-12-30-54(46)61(55)42-20-5-2-6-21-42)56-31-15-29-53-58(56)48-24-8-11-27-51(48)59(53)50-26-10-7-22-45(50)47-25-13-18-41-19-14-28-52(59)57(41)47/h1-38H/i13D,14D,18D,19D,25D,28D
InChIKeyLJFMQXQTJMTQOB-RSTDJXRPSA-N
MW781.00 g/mol
LogP15.42
Rot. Bonds5

About N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine

N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine (PubChem CID 164976524) has the molecular formula C59H38N2 and a molecular weight of 781.00 g/mol. Its IUPAC name is N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine.

Molecular Properties

Compound NameN-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
PubChem CID164976524
Molecular FormulaC59H38N2
Molecular Weight781.00 g/mol
Exact Mass780.34
IUPAC NameN-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
SMILES[2H]c1c([2H])c2c3c(c([2H])c([2H])c([2H])c3c1[2H])C1(c3ccccc3-c3c(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cccc31)c1ccccc1-2
InChIInChI=1S/C59H38N2/c1-3-16-39(17-4-1)40-32-34-43(35-33-40)60(44-36-37-55-49(38-44)46-23-9-12-30-54(46)61(55)42-20-5-2-6-21-42)56-31-15-29-53-58(56)48-24-8-11-27-51(48)59(53)50-26-10-7-22-45(50)47-25-13-18-41-19-14-28-52(59)57(41)47/h1-38H/i13D,14D,18D,19D,25D,28D
InChIKeyLJFMQXQTJMTQOB-RSTDJXRPSA-N
XLogP15.42
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 164988864
N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-amine
CID 165069315
N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-N-naphthalen-2-yl-9-phenylcarbazol-3-amine;N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-3-amine;N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 165104115
N-dibenzofuran-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-9-phenylcarbazol-3-amine
CID 165020402
N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine
CID 164962740
9-phenyl-N-(4-phenylphenyl)-N-(1',2',3',4'-tetradeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)carbazol-3-amine
CID 165019271
4-N,4-N-diphenyl-4-N'-(9-phenylcarbazol-2-yl)-4-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4,4'-diamine
CID 164838090
N-(9,9-diphenylfluoren-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 121423823
N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 121358420
3-N',4-N-diphenyl-3-N'-(9-phenylcarbazol-2-yl)-4-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-3',4-diamine
CID 164838003
N-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 163813386
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-amine;9-phenyl-N-(4-phenylphenyl)-N-(4-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylphenyl)carbazol-3-amine
CID 161326780

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine?
The IUPAC name of N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine (CID 164976524) is N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine.
What is the SMILES notation for N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine?
The canonical SMILES for N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine is [2H]c1c([2H])c2c3c(c([2H])c([2H])c([2H])c3c1[2H])C1(c3ccccc3-c3c(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cccc31)c1ccccc1-2.
What is the InChIKey of N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine?
The InChIKey is LJFMQXQTJMTQOB-RSTDJXRPSA-N. The full InChI is InChI=1S/C59H38N2/c1-3-16-39(17-4-1)40-32-34-43(35-33-40)60(44-36-37-55-49(38-44)46-23-9-12-30-54(46)61(55)42-20-5-2-6-21-42)56-31-15-29-53-58(56)48-24-8-11-27-51(48)59(53)50-26-10-7-22-45(50)47-25-13-18-41-19-14-28-52(59)57(41)47/h1-38H/i13D,14D,18D,19D,25D,28D.
What are the key properties of N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine?
N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine has a molecular weight of 781.00 g/mol, XLogP of 15.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine is sourced from PubChem (CID 164976524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).