N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline

C76H51NO — CID 163645399

IUPACN-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline
SMILESC1=C(c2ccc3c(c2)C(C2c4c(c5ccccc5c5ccccc45)Oc4c2c2ccccc2c2ccccc42)c2ccccc2-3)CCC=C1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C76H51NO/c1-2-18-48(19-3-1)49-36-41-54(42-37-49)77(55-43-38-51(39-44-55)58-35-17-21-50-20-4-5-24-57(50)58)56-23-16-22-52(46-56)53-40-45-64-61-27-6-11-30-65(61)71(70(64)47-53)74-72-66-31-12-7-25-59(66)62-28-9-14-33-68(62)75(72)78-76-69-34-15-10-29-63(69)60-26-8-13-32-67(60)73(74)76/h1-15,17-21,23-47,71,74H,16,22H2
InChIKeyIHUJBJGRTGRSBT-UHFFFAOYSA-N
MW994.25 g/mol
LogP20.74
Rot. Bonds7

About N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline

N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline (PubChem CID 163645399) has the molecular formula C76H51NO and a molecular weight of 994.25 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline
PubChem CID163645399
Molecular FormulaC76H51NO
Molecular Weight994.25 g/mol
Exact Mass993.40
IUPAC NameN-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline
SMILESC1=C(c2ccc3c(c2)C(C2c4c(c5ccccc5c5ccccc45)Oc4c2c2ccccc2c2ccccc42)c2ccccc2-3)CCC=C1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C76H51NO/c1-2-18-48(19-3-1)49-36-41-54(42-37-49)77(55-43-38-51(39-44-55)58-35-17-21-50-20-4-5-24-57(50)58)56-23-16-22-52(46-56)53-40-45-64-61-27-6-11-30-65(61)71(70(64)47-53)74-72-66-31-12-7-25-59(66)62-28-9-14-33-68(62)75(72)78-76-69-34-15-10-29-63(69)60-26-8-13-32-67(60)73(74)76/h1-15,17-21,23-47,71,74H,16,22H2
InChIKeyIHUJBJGRTGRSBT-UHFFFAOYSA-N
XLogP20.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.25
LogP ≤ 520.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline (CID 163645399) is N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline is C1=C(c2ccc3c(c2)C(C2c4c(c5ccccc5c5ccccc45)Oc4c2c2ccccc2c2ccccc42)c2ccccc2-3)CCC=C1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2cccc3ccccc23)cc1.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline?
The InChIKey is IHUJBJGRTGRSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H51NO/c1-2-18-48(19-3-1)49-36-41-54(42-37-49)77(55-43-38-51(39-44-55)58-35-17-21-50-20-4-5-24-57(50)58)56-23-16-22-52(46-56)53-40-45-64-61-27-6-11-30-65(61)71(70(64)47-53)74-72-66-31-12-7-25-59(66)62-28-9-14-33-68(62)75(72)78-76-69-34-15-10-29-63(69)60-26-8-13-32-67(60)73(74)76/h1-15,17-21,23-47,71,74H,16,22H2.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline?
N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline has a molecular weight of 994.25 g/mol, XLogP of 20.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-ylphenyl)-N-[5-[9-(2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-17-yl)-9H-fluoren-2-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline is sourced from PubChem (CID 163645399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).