8-[4-(3-isocyanophenyl)phenyl]fluoranthene

C29H17N — CID 89027011

IUPAC8-[4-(3-isocyanophenyl)phenyl]fluoranthene
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3ccc4c(c3)-c3cccc5cccc-4c35)cc2)c1
InChIInChI=1S/C29H17N/c1-30-24-8-2-7-22(17-24)19-11-13-20(14-12-19)23-15-16-25-26-9-3-5-21-6-4-10-27(29(21)26)28(25)18-23/h2-18H
InChIKeyVMNDGTGZEJKKBJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP8.37
Rot. Bonds2

About 8-[4-(3-isocyanophenyl)phenyl]fluoranthene

8-[4-(3-isocyanophenyl)phenyl]fluoranthene (PubChem CID 89027011) has the molecular formula C29H17N and a molecular weight of 379.46 g/mol. Its IUPAC name is 8-[4-(3-isocyanophenyl)phenyl]fluoranthene.

Molecular Properties

Compound Name8-[4-(3-isocyanophenyl)phenyl]fluoranthene
PubChem CID89027011
Molecular FormulaC29H17N
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name8-[4-(3-isocyanophenyl)phenyl]fluoranthene
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3ccc4c(c3)-c3cccc5cccc-4c35)cc2)c1
InChIInChI=1S/C29H17N/c1-30-24-8-2-7-22(17-24)19-11-13-20(14-12-19)23-15-16-25-26-9-3-5-21-6-4-10-27(29(21)26)28(25)18-23/h2-18H
InChIKeyVMNDGTGZEJKKBJ-UHFFFAOYSA-N
XLogP8.37
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176848039
2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 176848004
2-[3-[8-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[8-[4-(4-isocyanophenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[8-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165006967
2,9-diphenylfluoranthene
CID 174565991
2-[4-[8-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140848189
2,4-diphenyl-6-(9-phenylfluoranthen-2-yl)-1,3,5-triazine
CID 155404604
2-[4-(3-fluoranthen-8-ylnaphthalen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168756386
2-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]fluoranthene
CID 140801800
2-[2-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 158503468
3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile
CID 156667104
8-(7-phenanthren-3-ylnaphthalen-2-yl)fluoranthene
CID 168812619
4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile
CID 123275587

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-isocyanophenyl)phenyl]fluoranthene?
The IUPAC name of 8-[4-(3-isocyanophenyl)phenyl]fluoranthene (CID 89027011) is 8-[4-(3-isocyanophenyl)phenyl]fluoranthene.
What is the SMILES notation for 8-[4-(3-isocyanophenyl)phenyl]fluoranthene?
The canonical SMILES for 8-[4-(3-isocyanophenyl)phenyl]fluoranthene is [C-]#[N+]c1cccc(-c2ccc(-c3ccc4c(c3)-c3cccc5cccc-4c35)cc2)c1.
What is the InChIKey of 8-[4-(3-isocyanophenyl)phenyl]fluoranthene?
The InChIKey is VMNDGTGZEJKKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N/c1-30-24-8-2-7-22(17-24)19-11-13-20(14-12-19)23-15-16-25-26-9-3-5-21-6-4-10-27(29(21)26)28(25)18-23/h2-18H.
What are the key properties of 8-[4-(3-isocyanophenyl)phenyl]fluoranthene?
8-[4-(3-isocyanophenyl)phenyl]fluoranthene has a molecular weight of 379.46 g/mol, XLogP of 8.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-isocyanophenyl)phenyl]fluoranthene is sourced from PubChem (CID 89027011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).