2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene

C39H27N3 — CID 58239982

IUPAC2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene
SMILES[C-]#[N+]c1cc2ccccc2cc1C1CC(c2cc3ccccc3cc2[N+]#[C-])CC(c2cc3ccccc3cc2[N+]#[C-])C1
InChIInChI=1S/C39H27N3/c1-40-37-22-28-13-7-4-10-25(28)19-34(37)31-16-32(35-20-26-11-5-8-14-29(26)23-38(35)41-2)18-33(17-31)36-21-27-12-6-9-15-30(27)24-39(36)42-3/h4-15,19-24,31-33H,16-18H2
InChIKeyGBWYLMGWAFKVDH-UHFFFAOYSA-N
MW537.67 g/mol
LogP11.63
Rot. Bonds3

About 2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene

2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene (PubChem CID 58239982) has the molecular formula C39H27N3 and a molecular weight of 537.67 g/mol. Its IUPAC name is 2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene.

Molecular Properties

Compound Name2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene
PubChem CID58239982
Molecular FormulaC39H27N3
Molecular Weight537.67 g/mol
Exact Mass537.22
IUPAC Name2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene
SMILES[C-]#[N+]c1cc2ccccc2cc1C1CC(c2cc3ccccc3cc2[N+]#[C-])CC(c2cc3ccccc3cc2[N+]#[C-])C1
InChIInChI=1S/C39H27N3/c1-40-37-22-28-13-7-4-10-25(28)19-34(37)31-16-32(35-20-26-11-5-8-14-29(26)23-38(35)41-2)18-33(17-31)36-21-27-12-6-9-15-30(27)24-39(36)42-3/h4-15,19-24,31-33H,16-18H2
InChIKeyGBWYLMGWAFKVDH-UHFFFAOYSA-N
XLogP11.63
TPSA13.08 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 511.63
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

tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene
CID 23399582
3-isocyanoquinolin-2-amine
CID 155623369
undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene
CID 58625358
5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene
CID 140820070
(1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene
CID 101040367
3-cyclopropyl-1H-naphthalen-1-ide-2-thiol;rhenium
CID 178168337
(2S,4S,14S,16R)-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),5,7,9(26),10,12,17,19,21(25),22-decaene
CID 95564432
undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol
CID 102351622
CID 158474185
CID 158474185
anthracene;silane
CID 131739126
lithium anthracene
CID 22662646
anthracene;vanadium
CID 173418141

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene?
The IUPAC name of 2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene (CID 58239982) is 2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene.
What is the SMILES notation for 2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene?
The canonical SMILES for 2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene is [C-]#[N+]c1cc2ccccc2cc1C1CC(c2cc3ccccc3cc2[N+]#[C-])CC(c2cc3ccccc3cc2[N+]#[C-])C1.
What is the InChIKey of 2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene?
The InChIKey is GBWYLMGWAFKVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3/c1-40-37-22-28-13-7-4-10-25(28)19-34(37)31-16-32(35-20-26-11-5-8-14-29(26)23-38(35)41-2)18-33(17-31)36-21-27-12-6-9-15-30(27)24-39(36)42-3/h4-15,19-24,31-33H,16-18H2.
What are the key properties of 2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene?
2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene has a molecular weight of 537.67 g/mol, XLogP of 11.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene is sourced from PubChem (CID 58239982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).