3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile

C55H31N — CID 89257440

IUPAC3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3ccc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5cccc3c45)c87)c2)c1
InChIInChI=1S/C55H31N/c56-32-33-13-9-18-36(29-33)37-19-10-20-38(30-37)39-27-28-46-51-42(39)23-11-26-45(51)55-50(35-16-5-2-6-17-35)53-44-25-12-24-43-40-21-7-8-22-41(40)47(52(43)44)31-48(53)49(54(46)55)34-14-3-1-4-15-34/h1-31H
InChIKeyABCVVACJMFSPAO-UHFFFAOYSA-N
MW705.86 g/mol
LogP15.17
Rot. Bonds4

About 3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile

3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile (PubChem CID 89257440) has the molecular formula C55H31N and a molecular weight of 705.86 g/mol. Its IUPAC name is 3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile
PubChem CID89257440
Molecular FormulaC55H31N
Molecular Weight705.86 g/mol
Exact Mass705.25
IUPAC Name3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3ccc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5cccc3c45)c87)c2)c1
InChIInChI=1S/C55H31N/c56-32-33-13-9-18-36(29-33)37-19-10-20-38(30-37)39-27-28-46-51-42(39)23-11-26-45(51)55-50(35-16-5-2-6-17-35)53-44-25-12-24-43-40-21-7-8-22-41(40)47(52(43)44)31-48(53)49(54(46)55)34-14-3-1-4-15-34/h1-31H
InChIKeyABCVVACJMFSPAO-UHFFFAOYSA-N
XLogP15.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile?
The IUPAC name of 3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile (CID 89257440) is 3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3ccc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5cccc3c45)c87)c2)c1.
What is the InChIKey of 3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile?
The InChIKey is ABCVVACJMFSPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N/c56-32-33-13-9-18-36(29-33)37-19-10-20-38(30-37)39-27-28-46-51-42(39)23-11-26-45(51)55-50(35-16-5-2-6-17-35)53-44-25-12-24-43-40-21-7-8-22-41(40)47(52(43)44)31-48(53)49(54(46)55)34-14-3-1-4-15-34/h1-31H.
What are the key properties of 3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile?
3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile has a molecular weight of 705.86 g/mol, XLogP of 15.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile is sourced from PubChem (CID 89257440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).